16195508 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 16 8 8 8 8 7 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 4 -1 7 1 1 1 2 2 3 4 5 6 6 6 7 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 25 25 25 10 11 20 25 23 7 7 9 11 26 19 24 10 15 16 13 14 17 18 14 24 27 21 28 22 29 19 30 20 31 23 23 22 32 33 34 35 36 1 1 1 1 2 1 2 1 1 1 1 3 1 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 11 1 6 13 14 24 1 1 12 17 18 14 13 27 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 4.6783 9.7619 10.7619 10.7619 9.2619 4.6783 9.7619 7.2619 3.732 3.732 5.2619 7.7619 6.2619 6.7619 2.866 2.866 8.2619 8.2619 9.2619 9.2619 2 2 9.7619 6.7619 9.2619 4.8709 6.4519 2.866 2.866 7.9519 7.9519 1.4631 1.4631 8.7249 8.9519 9.7988 0.0613 -1.732 -0 1.732 2.5981 1.6708 1.732 2.5981 1.366 0.366 0.866 -0 0.866 0 1.866 -0.134 0.866 -0.866 0.866 -0.866 1.366 0.366 -0 1.732 -2.5981 2.2601 -0.5369 2.486 -0.754 1.403 -1.403 1.676 0.056 -2.2881 -3.135 -2.9081 8 8 8 8 8 8 9 9 10 15 16 21 10 15 16 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 794 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 00000371C07B3800400000000000000000000000000160000000304000000000000058010000001E04140000000C0C81D00232C182D044089906A4524302A20800612A1028881CC064C808A022E0919584200862D00048C9871000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxo-cyclohexa-2,5-dien-1-ylidene)propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)propanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>E</I>,3<I>E</I>)-2-(3<I>H</I>-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)propanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)propanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(4-keto-3-methoxy-5-nitro-cyclohexa-2,5-dien-1-ylidene)propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11N3O4S/c1-24-14-8-10(7-13(16(14)21)20(22)23)6-11(9-18)17-19-12-4-2-3-5-15(12)25-17/h2-8,19H,1H3/b10-6+,17-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RNSJZNOFCQFEHX-ANKJDYFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.04702701 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C2NC3=CC=CC=C3S2)C#N)C=C(C1=O)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C/C(=C/C(=C\2/NC3=CC=CC=C3S2)/C#N)/C=C(C1=O)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.04702701 25 0 0 0 2 2 0 0 1 -1