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Chemical ID: 4334170
Chemical ID:
4334170
Name [?]:
2-(3-chloro-4-methyl-phenyl)amino-5-[[5-(4-chloro-3-nitro-phenyl)-2-furyl]methylene]thiazol-4-one
SMILES [?]:
Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)[N+](=O)[O-])Cl)S2
InChi [?]:
InChI=1/C21H13Cl2N3O4S/c1-11-2-4-13(9-16(11)23)24-21-25-20(27)19(31-21)10-14-5-7-18(30-14)12-3-6-15(22)17(8-12)26(28)29/h2-10H,1H3,(H,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,22,4,17,23,18,26,6,15,2,21,5,16,24,7,25,19,14,12,10,30,8,9,11,27,13,28,29,20,31/E:(28,29)/CRV:26.5/rA:31nCCCCCCCClNCNCOCCCCCCOCCCCCCN+OO-ClS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13Cl2N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.73785 |
Area: | 660.984 |
Solvation: | -8.78676 |
Coulombic: | -46.1279 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 474.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.25 |
LogP (Chemaxon): | 6.06 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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