52643217 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 16 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 13 15 6 12 8 12 14 15 22 7 8 9 10 11 16 23 17 24 17 25 26 27 14 18 19 16 22 28 20 29 21 30 21 31 32 1 1 1 1 1 1 1 2 3 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 9 7 23 16 15 22 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 4.9718 8.6192 8.6192 4.1671 5.9409 7.673 6.8069 7.673 6.8069 5.9409 6.8069 9.2028 4 3.5 5.0749 5.9409 5.9409 3.5 2.5 2.5 2 5.9409 7.3439 5.404 6.8069 9.6636 9.6636 5.404 3.81 2.19 2.19 1.38 -0.7387 -0.9453 -2.5547 0.6551 2.75 -1.25 -0.75 -2.25 0.25 -1.25 -2.75 -1.75 -0.9479 -0.0819 0.25 0.75 -2.25 -1.814 -0.0819 -1.814 -0.9479 1.75 0.56 -0.94 -3.37 -2.1647 -1.3353 -2.56 -2.3509 0.455 -2.3509 -0.9479 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 8 10 11 13 13 14 18 19 20 13 15 14 15 7 8 10 11 17 17 14 18 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C07B300040000000000000000000000000016240000030600000000000005801F400001E04000000000C0C81DE0330CFB2081408B40724624400A3F8A0612A3848983C36EC981DA6A2E4B19BA4302A64C011EEE80790C0300E00000100000841000000020000108200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-4-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-4-yl)-2-(1,3-benzothiazol-2-yl)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-3-(1,3-benzodioxol-4-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-4-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-4-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-4-yl)-2-(1,3-benzothiazol-2-yl)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H10N2O2S/c18-9-12(17-19-13-5-1-2-7-15(13)22-17)8-11-4-3-6-14-16(11)21-10-20-14/h1-8H,10H2/b12-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YHTKZYATDPXAFB-WQLSENKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.04629874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H10N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=CC=CC(=C2O1)C=C(C#N)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=CC=CC(=C2O1)/C=C(/C#N)\C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.04629874 22 0 0 0 1 1 0 0 1 -1