6033106 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 16 16 8 7 7 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 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 13 14 14 15 15 16 17 17 18 18 19 10 12 16 19 13 11 12 12 13 28 7 8 20 21 9 22 23 10 24 25 11 26 27 11 14 15 29 16 30 17 18 31 19 32 33 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 14 13 29 15 30 16 2 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 4.6783 9.8497 6.2619 4.6783 6.2619 2 2 2.866 2.866 3.732 3.732 5.2619 6.7619 7.7619 8.2619 9.2619 9.8497 10.8007 10.8007 1.3894 1.788 1.788 1.3894 2.4675 3.2646 3.2646 2.4675 6.5719 8.0719 7.9519 9.6581 11.3023 11.3023 -0.0342 -0.1525 -0.9615 1.5753 0.7705 0.2705 1.2705 -0.2295 1.7705 0.2705 1.2705 0.7705 -0.0955 -0.0955 -0.9615 -0.9615 -1.7705 -1.4615 -0.4615 0.3782 -0.3121 1.8531 1.1629 -0.7044 -0.7044 2.2455 2.2455 1.3075 0.4414 -1.4984 -2.3602 -1.8259 -0.0971 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 10 16 17 18 10 12 16 19 11 12 11 17 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 361 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073200060000000000000000000000000016240000030000000000000005801E000001E0410000000080885D600B19192C81008AC012572740083F0A961083949981C3040C8882022E0991084000028910268C9A71000000000000000000000000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(2-thienyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(2-thienyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2OS2/c17-13(8-7-10-4-3-9-18-10)16-14-15-11-5-1-2-6-12(11)19-14/h3-4,7-9H,1-2,5-6H2,(H,15,16,17)/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRXIRAVQDMNAFE-BQYQJAHWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.05475542 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)N=C(S2)NC(=O)C=CC3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)N=C(S2)NC(=O)/C=C/C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.05475542 19 0 0 0 1 1 0 0 1 -1