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Chemical ID: 7028590
Chemical ID:
7028590
Name [?]:
N-[5-[(2-chlorophenyl)methyl]thiazol-2-yl]-5-(2,4-dichlorophenyl)-furan-2-carboxamide
SMILES [?]:
c1ccc(c(c1)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4Cl)Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O2S/c22-13-5-6-15(17(24)10-13)18-7-8-19(28-18)20(27)26-21-25-11-14(29-21)9-12-3-1-2-4-16(12)23/h1-8,10-11H,9H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,23,22,18,17,7,25,9,5,24,8,21,4,26,19,16,14,11,28,29,27,10,13,15,20,12/rA:29nCCCCCCCCCNCSNCOCCCCOCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s26;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3489 |
Area: | 667.045 |
Solvation: | -3.32718 |
Coulombic: | -38.443 |
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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