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Chemical ID: 7028929
Chemical ID:
7028929
Name [?]:
5-(3-chlorophenyl)-N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1cc(cc(c1)Cl)c2ccc(o2)C(=O)Nc3ncc(s3)Cc4cc(ccc4Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O2S/c22-14-3-1-2-12(8-14)18-6-7-19(28-18)20(27)26-21-25-11-16(29-21)10-13-9-15(23)4-5-17(13)24/h1-9,11H,10H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,25,26,9,10,4,23,21,18,3,22,5,24,19,27,8,11,13,16,7,29,28,17,15,14,12,20/rA:29nCCCCCCClCCCCOCONCNCCSCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s11;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8457 |
Area: | 681.882 |
Solvation: | -3.20136 |
Coulombic: | -38.6141 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 463.764 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.46 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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