Chemical ID: 7140846

COc1ccccc1N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
Chemical ID:
7140846
Name [?]:
4-[[2-(2-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
COc1ccccc1N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C18H14N2O4S/c1-24-14-5-3-2-4-13(14)19-18-20-16(21)15(25-18)10-11-6-8-12(9-7-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,17,21,18,20,15,16,19,8,3,14,12,22,10,9,11,13,23,24,2,25/E:(6,7)(8,9)(22,23)/rA:25nCOCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O4S
All Atoms:39
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.48634
Area:555.089
Solvation:-4.39088
Coulombic:-64.0465
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:354.381
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.62
LogP (Chemaxon):3.61

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue