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Chemical ID: 7143308
Chemical ID:
7143308
Name [?]:
3-[5-[(4-allyloxyphenyl)methylene]-4-oxo-thiazol-2-yl]amino-4-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1NC2=NC(=O)C(=Cc3ccc(cc3)OCC=C)S2)C(=O)O
InChi [?]:
InChI=1/C21H18N2O4S/c1-3-10-27-16-8-5-14(6-9-16)11-18-19(24)23-21(28-18)22-17-12-15(20(25)26)7-4-13(17)2/h3-9,11-12H,1,10H2,2H3,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:24,1,23,3,16,20,4,17,19,22,14,6,2,15,5,18,7,13,11,26,9,8,10,12,27,28,21,25/E:(5,6)(8,9)(25,26)/rA:28nCCCCCCCNCNCOCCCCCCCCOCCCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s9s13;s5;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.2497 |
Area: | 618.809 |
Solvation: | -4.22054 |
Coulombic: | -65.6527 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.73 |
LogP (Chemaxon): | None |
Name Annotations
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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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