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Chemical ID: 6156937
Chemical ID:
6156937
Name [?]:
N-(5-nitrothiazol-2-yl)-2,3-diphenyl-prop-2-enamide
SMILES [?]:
c1ccc(cc1)C=C(c2ccccc2)C(=O)Nc3ncc(s3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H13N3O3S/c22-17(20-18-19-12-16(25-18)21(23)24)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-12H,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,12,2,6,11,13,3,5,10,14,7,20,4,9,8,21,15,18,19,17,23,16,24,25,22/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:21.5/rA:25nCCCCCCCCCCCCCCCONCNCCSN+OO-/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s11;d12;d9s13;s8;d15;s15;s17;d18;s19;d20;s18s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.74039 |
Area: | 551.298 |
Solvation: | -8.04207 |
Coulombic: | -41.9203 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.46 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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