3245409 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 16 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 11 12 13 13 15 15 16 17 17 17 19 20 22 22 23 23 24 25 25 25 14 21 10 18 20 24 16 25 18 17 21 32 8 14 21 10 12 13 15 12 14 18 26 16 27 19 28 19 20 29 30 31 22 23 33 24 34 35 36 37 38 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 37 38 8.2346 6.3981 11.9989 2.868 8.1301 9.6195 9.0437 9.7128 5.532 5.532 7.2641 6.3981 4.6381 8.1301 4.6381 3.732 10.6141 7.2641 3.732 11.0208 9.2128 10.5208 11.1899 12.1035 2 6.3981 4.6453 4.6453 10.5708 11.2156 3.1963 9.2551 9.9042 11.061 12.6404 1.6921 1.4619 2.3079 -0.3598 -3.3543 1.9877 -1.3301 -3.3543 0.7617 -1.761 -1.0179 -1.8543 -2.8543 -1.8543 -1.3543 -1.3196 -1.3543 -3.3889 -1.8335 0.8662 -2.8543 -2.8751 1.7798 -0.1518 2.6458 3.3889 2.9822 -1.8268 -0.7343 -0.6997 -4.0089 0.2477 0.7162 -3.1872 1.2633 2.7106 3.9954 3.2922 -1.2887 -2.1347 -2.3649 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 7 7 8 9 9 9 10 11 11 13 15 16 20 22 23 14 21 10 18 20 24 8 14 21 10 12 13 15 12 18 16 19 19 22 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B380040000000000000000000000000016240000030400000000000000081F000001E04180000000C04E1DA06331E82C00448AE02A8F2A8009208826420191D8881AE0CD88E263AA4BD3B873B28F6C81318A987D8D1320E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-(2-furylmethylamino)-1,3,4-thiadiazol-2-yl]-6-methoxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-(2-furanylmethylamino)-1,3,4-thiadiazol-2-yl]-6-methoxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]-6-methoxy-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-(2-furfurylamino)-1,3,4-thiadiazol-2-yl]-6-methoxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13N3O4S/c1-22-11-4-5-14-10(7-11)8-13(16(21)24-14)15-19-20-17(25-15)18-9-12-3-2-6-23-12/h2-8H,9H2,1H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FGEUBEAAGNLPJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.06267708 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)OC(=O)C(=C2)C3=NN=C(S3)NCC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)OC(=O)C(=C2)C3=NN=C(S3)NCC4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.06267708 25 0 0 0 0 0 0 0 1 -1