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Chemical ID: 7140861
Chemical ID:
7140861
Name [?]:
4-[[2-(3-chloro-4-fluoro-phenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
c1cc(ccc1C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)F)S2)C(=O)O
InChi [?]:
InChI=1/C17H10ClFN2O3S/c18-12-8-11(5-6-13(12)19)20-17-21-15(22)14(25-17)7-9-1-3-10(4-2-9)16(23)24/h1-8H,(H,23,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,16,7,19,6,3,14,18,17,8,9,23,12,20,21,13,11,10,24,25,22/E:(1,2)(3,4)(23,24)/rA:25nCCCCCCCCCONCNCCCCCCClFSCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s8s12;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10ClFN2O3S |
All Atoms: | 35 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2066 |
Area: | 558.306 |
Solvation: | -3.75104 |
Coulombic: | -59.9942 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.79 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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