11958618 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 38 39 40 41 42 43 17 16 16 8 7 7 7 7 6 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 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 13 13 13 13 14 14 14 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 25 9 12 16 18 15 12 15 31 10 12 11 16 16 19 36 10 11 17 18 14 15 27 28 20 29 30 32 33 34 35 21 22 26 37 23 38 24 39 25 40 25 41 42 43 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 37 38 39 40 41 42 43 2.866 6.9784 3.8366 9.624 8.7579 7.7874 4.6456 2.866 6.3092 6.8092 5.3147 7.8919 10.49 11.356 9.624 3.732 6.4025 4.8147 2.866 12.2221 3.732 2 3.732 2 2.866 13.0881 10.8885 10.0915 10.9575 11.7546 8.7579 5.8361 6.1503 6.9689 5.0669 2.3291 12.2221 4.269 1.4631 4.269 1.4631 13.0881 13.625 -3.0941 2.3809 2.4004 0.9741 2.4741 0.9796 0.9991 0.9059 1.6377 0.7717 1.7423 1.9741 2.4741 1.9741 1.9741 1.4059 -0.1418 2.6083 -0.0941 2.4741 -0.5941 -0.5941 -1.5941 -1.5941 -2.0941 1.9741 2.9491 2.9491 1.4992 1.4992 3.0941 0.1103 -0.7082 -0.394 3.1747 1.2159 3.0941 -0.2841 -0.2841 -1.9041 -1.9041 1.3541 2.2841 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 7 7 9 11 19 19 21 22 23 24 9 12 16 18 10 12 11 16 10 18 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA000640000000000000000000000000162C0000030000000000000000001F000001E0610000000080A85D620B3D192C81008AC012572740082F0A9610F39099835306698882032E1DB9184200868910248C8271000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-(4-chloroanilino)thiazol-4-yl]-4-methyl-thiazol-2-yl]pent-4-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-(4-chloroanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-4-pentenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-[(4-chlorophenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-[2-(4-chloroanilino)thiazol-4-yl]-4-methyl-thiazol-2-yl]pent-4-enamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17ClN4OS2/c1-3-4-5-15(24)23-18-20-11(2)16(26-18)14-10-25-17(22-14)21-13-8-6-12(19)7-9-13/h3,6-10H,1,4-5H2,2H3,(H,21,22)(H,20,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FFYNZXGFBYJWEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.0532312 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17ClN4OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)NC(=O)CCC=C)C2=CSC(=N2)NC3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)NC(=O)CCC=C)C2=CSC(=N2)NC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.0532312 26 0 0 0 0 0 0 0 1 -1