2746740 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 37 17 16 16 8 8 8 7 7 7 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 5 -1 10 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 19 19 20 20 22 22 23 23 25 26 24 12 21 21 25 16 10 10 11 16 27 15 16 31 21 26 25 12 13 14 17 28 18 29 19 20 18 30 32 22 33 23 34 24 35 24 36 26 37 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 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 28 29 30 31 32 33 34 35 36 37 11.4121 5.35 4.3794 8.8141 2 3.5823 7.082 7.948 3.5704 2.9945 7.082 6.216 7.948 6.216 8.8141 7.948 7.948 7.082 9.6801 8.8141 4.4839 10.5461 9.6801 10.5461 3.4013 2.9013 6.5451 8.485 5.679 8.485 7.4111 7.082 9.6801 8.2771 11.083 9.6801 2.2846 3.9625 -0.5375 -2.032 0.4625 -3.258 -3.9625 0.4625 1.9625 -0.6308 -3.1535 -0.5375 -1.0375 -1.0375 -2.0375 2.4625 0.9625 -2.0375 -2.5375 1.9625 3.4625 -1.0375 2.4625 3.9625 3.4625 -2.2399 -1.3739 0.7725 -0.7275 -2.3475 -2.3475 2.2725 -3.1575 1.3425 3.7725 2.1525 4.5825 -1.3091 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 11 11 12 13 14 15 15 17 19 20 22 23 25 21 25 21 26 12 13 14 17 18 19 20 18 22 23 24 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB00064000000000000000000000000016000000030600000000000000001D000001E0614000000080AC152243DC192D85008AD003467570082F1A0711F3868C81C08768A886022E1939194200868948248C8271000000000004000000001000000800000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[2-(5-nitrothiazol-2-yl)sulfanylphenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[2-[(5-nitro-2-thiazolyl)thio]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[2-[(5-nitrothiazol-2-yl)thio]phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11ClN4O3S2/c17-10-5-7-11(8-6-10)19-15(22)20-12-3-1-2-4-13(12)25-16-18-9-14(26-16)21(23)24/h1-9H,(H2,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YBDWXTQHXYSWMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.9961103 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11ClN4O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)SC3=NC=C(S3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)SC3=NC=C(S3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.9961103 26 0 0 0 0 0 0 0 1 -1