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Chemical ID: 4697227
Chemical ID:
4697227
Name [?]:
4-(4-phenylthiazol-2-yl)benzoic acid
SMILES [?]:
c1ccc(cc1)c2csc(n2)c3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C16H11NO2S/c18-16(19)13-8-6-12(7-9-13)15-17-14(10-20-15)11-4-2-1-3-5-11/h1-10H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,17,14,16,8,4,12,15,7,10,18,11,19,20,9/E:(2,3)(4,5)(6,7)(8,9)(18,19)/rA:20nCCCCCCCCSCNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11NO2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89529 |
Area: | 479.323 |
Solvation: | -2.08778 |
Coulombic: | -36.4141 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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