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Chemical ID: 6158718
Chemical ID:
6158718
Name [?]:
4-chloro-N-(5-ethyl-4-phenyl-thiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
CCc1c(nc(s1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)c3ccccc3
InChi [?]:
InChI=1/C18H14ClN3O3S/c1-2-15-16(11-6-4-3-5-7-11)20-18(26-15)21-17(23)12-8-9-13(19)14(10-12)22(24)25/h3-10H,2H2,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,12,13,16,21,11,14,15,3,4,9,6,20,5,8,17,10,18,19,7/E:(4,5)(6,7)(24,25)/CRV:22.5/rA:26nCCCCNCSNCOCCCCCCN+OO-ClCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s4;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClN3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.90804 |
Area: | 586.627 |
Solvation: | -8.75764 |
Coulombic: | -38.3735 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.841 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.32 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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