60360279 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 17 17 16 8 8 8 7 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 1 1 2 3 3 3 3 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 19 23 4 5 10 12 17 8 17 29 9 11 24 10 25 26 27 28 12 13 14 15 30 16 31 16 32 33 18 19 20 21 22 34 23 35 23 36 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 8 7 9 11 24 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 30 31 32 33 34 35 36 7.2641 5.5321 4.666 5.166 4.166 6.3981 4.666 4.666 5.5321 5.5321 3.8 3.8 2.9061 2.9061 2 2 5.5321 5.5321 6.3981 4.666 6.3981 4.666 5.5321 5.203 6.1426 5.7441 5.7441 6.1426 4.1291 2.9132 2.9132 1.4643 1.4643 4.1291 6.935 4.1291 1.183 4.183 -3.317 -4.183 -4.183 -0.317 -0.317 -1.317 -1.817 -2.817 -1.817 -2.817 -1.2823 -3.3516 -1.7962 -2.8378 0.183 1.183 1.683 1.683 2.683 2.683 3.183 -1.007 -1.9246 -1.2344 -3.3996 -2.7093 -0.007 -0.6624 -3.9716 -1.4841 -3.1499 1.373 2.993 2.993 3 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 15 18 18 19 20 21 22 7 12 13 14 15 16 16 19 20 21 22 23 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3000460000000000000000000000000000000000346080000000000000914000001E06100000000C2AC5D824B00182C0000A880221521070C20000240D100888990806C8082032A19711842108609600A88D871888808E040000000085000008000000010A0000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dichloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dichloro-N-(1,1-dioxo-3,4-dihydro-2H-1-benzothiopyran-4-yl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dichloro-<I>N</I>-(1,1-dioxo-3,4-dihydro-2<I>H</I>-thiochromen-4-yl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dichloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-4-yl]-2,4-bis(chloranyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,4-dichloro-N-(1,1-diketo-3,4-dihydro-2H-thiochromen-4-yl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13Cl2NO3S/c17-10-5-6-11(13(18)9-10)16(20)19-14-7-8-23(21,22)15-4-2-1-3-12(14)15/h1-6,9,14H,7-8H2,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NRJKFOLAGOUJSM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.9993198 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13Cl2NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)C3=C(C=C(C=C3)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CS(=O)(=O)C2=CC=CC=C2C1NC(=O)C3=C(C=C(C=C3)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.9993198 23 1 0 1 0 0 0 0 1 -1