3245690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 20 21 22 22 23 25 26 26 26 9 19 10 25 13 16 14 18 24 11 19 19 24 36 12 25 10 11 12 17 21 14 20 22 20 23 24 18 27 28 21 31 29 30 32 33 23 34 35 26 37 38 39 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 5.6051 3.5836 11.1353 10.1006 8.5938 6.9989 7.0938 3.5836 5.3958 4.5298 6.2619 4.5298 10.0938 9.5938 8.5938 11.663 6.2619 11.1422 6.5938 9.5938 5.3958 8.5938 8.0938 8.0938 3 2 12.139 12.1359 11.0314 11.7243 6.7988 9.9038 5.3958 8.2838 7.4738 6.7838 2 1.38 2 0.7567 1.9238 -1.9284 -3.7205 0.6536 1.5614 -0.2124 3.5332 1.7285 2.2285 2.2285 3.2285 -1.9444 -2.8105 -1.0784 -2.8264 3.2285 -3.7285 0.6536 -1.0784 3.7285 -2.8105 -1.9444 -0.2124 2.7285 2.7285 -3.2237 -2.4255 -4.3385 -3.942 3.5385 -0.5415 4.3485 -3.3474 -1.9444 -0.7493 3.3485 2.7285 2.1085 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 8 8 9 9 10 11 12 13 13 14 15 15 17 22 9 19 10 25 11 19 12 25 10 11 12 17 21 14 20 22 20 23 21 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3000600000000000000000000000000162C0000034608000000000005891FE00001E04100000000C0CA1DE0233D7B2C81408AC032572740083F8A9652A3909983536ECD88D26B2E4BD9B86392EECC113EAE9A7BADC12CE20008100200043004001020040008600000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-methylthiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-methyl-2-thiazolo[4,5-g][1,3]benzothiazolyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-methylthiazolo[4,5-g][1,3]benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13N3O3S2/c1-9-19-11-3-4-12-16(15(11)25-9)26-18(20-12)21-17(22)10-2-5-13-14(8-10)24-7-6-23-13/h2-5,8H,6-7H2,1H3,(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFQFNUKITGLCGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.03983363 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C4=CC5=C(C=C4)OCCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=C(S1)C3=C(C=C2)N=C(S3)NC(=O)C4=CC5=C(C=C4)OCCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.03983363 26 0 0 0 0 0 0 0 1 -1