6490494 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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 12 13 13 14 14 15 16 17 18 19 10 17 11 8 11 20 12 17 16 19 25 18 19 8 9 10 13 11 14 12 15 15 21 16 22 23 18 24 26 27 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 9 7 11 14 22 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 2.5836 6.0938 5.9989 2.5836 3.6615 5.2012 4.3958 5.2619 4.6051 3.5298 5.5938 3.5298 5.2619 3.9372 4.3958 4.2479 2 5.1995 4.2507 6.6056 5.7988 3.3305 4.3958 1.38 3.0415 5.7004 4.0601 1.3376 -0.7986 0.9753 2.9471 -2.3343 -2.8317 1.1423 1.6423 0.1705 1.6423 0.0675 2.6423 2.6423 -0.5738 3.1423 -1.5243 2.1423 -1.8317 -3.1423 1.1031 2.9523 -0.4459 3.7623 2.1423 -2.3354 -1.4664 -3.7323 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 7 7 8 10 12 13 16 10 17 12 17 16 19 18 19 8 10 13 12 15 15 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 427 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A000400000000000000000000000000162C5800030000000000000005801FC00001E04100000000C08C1DE04BDD1B6C99008AC033577740083F0ADF11AB809D9B53874D88868B2E09D9194200C689402C8C9A71C89809E000080402006010000010080400C0200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8Z)-8-(1H-imidazol-5-ylmethylene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>Z</I>)-8-(1<I>H</I>-imidazol-5-ylmethylidene)-6<I>H</I>-pyrrolo[2,3-g][1,3]benzothiazol-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8Z)-8-(1H-imidazol-5-ylmethylene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)/b8-3- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VFBGXTUGODTSPK-BAQGIRSFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.04188206 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H8N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C3=C1NC(=O)C3=CC4=CN=CN4)SC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C\3=C1NC(=O)/C3=C\C4=CN=CN4)SC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.04188206 19 0 0 0 1 1 0 0 1 -1