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Chemical ID: 5582710
Chemical ID:
5582710
Name [?]:
3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)c3csc(n3)NC(=O)C=Cc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H17N3O3S/c28-23(15-8-17-6-13-21(14-7-17)27(29)30)26-24-25-22(16-31-24)20-11-9-19(10-12-20)18-4-2-1-3-5-18/h1-16H,(H,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,24,28,22,8,12,9,11,25,27,21,14,23,4,7,10,26,13,19,16,17,18,29,20,30,31,15/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(29,30)/CRV:27.5/rA:31nCCCCCCCCCCCCCCSCNNCOCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;s13d16;s16;s18;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17N3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.42638 |
Area: | 658.234 |
Solvation: | -8.02948 |
Coulombic: | -42.4632 |
Bond Count [?]
All: | 34 |
Single: | 20 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.81 |
LogP (Chemaxon): | 6.67 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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