62046440 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 7 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 15 15 16 17 18 18 19 20 20 20 17 20 12 13 21 8 9 12 10 13 30 15 21 34 10 22 23 11 24 25 26 27 13 28 29 14 16 18 16 17 31 19 19 32 33 21 35 36 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 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 9.5024 6.0104 2 11.2726 5.1444 3.4972 9.5024 5.2191 4.3181 4.486 3.3625 6.0104 2.9972 6.8764 8.6085 7.7424 8.6085 6.8764 7.7424 10.4085 10.4085 5.8115 5.5291 4.0081 4.7726 4.9983 4.2595 2.7495 3.3162 3.1479 7.7424 6.3395 7.7424 9.4952 11.0193 10.6175 1.2644 -1.7703 0.4667 -0.7945 -0.2703 1.258 -0.805 0.7269 -0.8336 1.4071 -0.5389 -0.7703 0.392 -0.2703 -0.2703 -0.7703 0.7297 0.7297 1.2297 0.7505 -0.2911 0.5442 1.2638 -1.3706 -1.2553 1.7563 1.9842 -0.6313 -1.1571 1.7703 -1.3903 1.0397 1.8497 -1.4249 0.6444 1.3342 8 8 8 8 8 8 14 14 15 15 17 18 16 18 16 17 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330004000000000000000000000000000000000003C4000000580000000B10000001E04100000000C08C5D804B0C183C00008880225525000820000250A1008889D0864C808603AE0D591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(5-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[oxo-(5-oxo-1,4-diazepan-1-yl)methyl]-4H-1,4-benzothiazin-3-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(5-oxo-1,4-diazepane-1-carbonyl)-4<I>H</I>-1,4-benzothiazin-3-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(5-oxo-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[(5-oxidanylidene-1,4-diazepan-1-yl)carbonyl]-4H-1,4-benzothiazin-3-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(5-keto-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15N3O3S/c18-12-3-5-17(6-4-15-12)14(20)9-1-2-11-10(7-9)16-13(19)8-21-11/h1-2,7H,3-6,8H2,(H,15,18)(H,16,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OMXUKYIPAZORTM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.08341252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H15N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCNC1=O)C(=O)C2=CC3=C(C=C2)SCC(=O)N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCNC1=O)C(=O)C2=CC3=C(C=C2)SCC(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.08341252 21 0 0 0 0 0 0 0 1 -1