75811001 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 35 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 20 21 20 8 9 11 8 10 18 21 19 8 11 19 22 10 13 14 12 17 18 15 23 16 24 16 25 26 20 27 28 21 29 1 1 1 2 2 1 2 1 3 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 7 8 11 19 22 3 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 9.7619 4.6783 6.2619 4.6783 9.2619 7.2619 6.2619 5.2619 3.732 3.732 6.7619 7.7619 2.866 2.866 2 2 8.2619 8.2619 6.7619 9.2619 9.7619 5.9519 2.866 2.866 1.4631 1.4631 7.9519 7.9519 10.3819 -2.1651 1.2377 -1.299 -0.3717 0.433 2.1651 0.433 0.433 0.933 -0.067 -0.433 -0.433 1.433 -0.567 0.933 -0.067 -1.299 0.433 1.299 -1.299 -0.433 0.9699 2.053 -1.187 1.243 -0.377 -1.836 0.9699 -0.433 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 7 9 9 10 12 12 13 14 15 17 20 8 9 8 10 18 21 19 10 13 14 17 18 15 16 16 20 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320004010000000000000000000000001600000003C400000000000005801FC00001E0440000001AD0CC1DE043CC1B2081008BC07B477440083F0A0750A3C48D83D3864F808A0FAE09591842188608000E8CBDF1881400E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-pyridyl)-3-oxo-propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-pyridinyl)-3-oxopropanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-(5-bromopyridin-3-yl)-3-oxopropanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-(5-bromopyridin-3-yl)-3-oxopropanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-(5-bromanylpyridin-3-yl)-3-oxidanylidene-propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-pyridyl)-3-keto-propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H8BrN3OS/c16-10-5-9(7-18-8-10)14(20)11(6-17)15-19-12-3-1-2-4-13(12)21-15/h1-5,7-8,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PRZDWCJBTVZVKM-UHFFFAOYSA-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 2021.05.07 356.95715 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H8BrN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(C#N)C(=O)C3=CC(=CN=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(C#N)C(=O)C3=CC(=CN=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.95715 21 1 0 1 0 0 0 0 1 -1