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Chemical ID: 4347522
Chemical ID:
4347522
Name [?]:
5-[2-chloro-3-(4-nitrophenyl)-prop-2-enylidene]-2-(3-hydroxyphenyl)amino-thiazol-4-one
SMILES [?]:
c1cc(cc(c1)O)NC2=NC(=O)C(=CC(=Cc3ccc(cc3)[N+](=O)[O-])Cl)S2
InChi [?]:
InChI=1/C18H12ClN3O4S/c19-12(8-11-4-6-14(7-5-11)22(25)26)9-16-17(24)21-18(27-16)20-13-2-1-3-15(23)10-13/h1-10,23H,(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,22,19,21,16,14,4,17,15,3,20,5,13,11,9,26,8,10,23,7,12,24,25,27/E:(4,5)(6,7)(25,26)/CRV:22.5/rA:27nCCCCCCONCNCOCCCCCCCCCCN+OO-ClS/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s11;w13;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClN3O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.1837 |
Area: | 601.057 |
Solvation: | -8.84272 |
Coulombic: | -56.7854 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.824 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.53 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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