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Chemical ID: 7028866
Chemical ID:
7028866
Name [?]:
N-[5-[(4-chlorophenyl)methyl]thiazol-2-yl]-5-(3,4-dichlorophenyl)-furan-2-carboxamide
SMILES [?]:
c1cc(ccc1Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(c(c4)Cl)Cl)Cl
InChi [?]:
InChI=1/C21H13Cl3N2O2S/c22-14-4-1-12(2-5-14)9-15-11-25-21(29-15)26-20(27)19-8-7-18(28-19)13-3-6-16(23)17(24)10-13/h1-8,10-11H,9H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,5,22,2,4,23,18,17,7,26,9,6,21,3,8,24,25,19,16,14,11,29,28,27,10,13,15,20,12/E:(1,2)(4,5)/rA:29nCCCCCCCCCNCSNCOCCCCOCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl3N2O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0166 |
Area: | 690.447 |
Solvation: | -3.2446 |
Coulombic: | -38.6469 |
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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