Chemical ID: 7143502

COc1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O
Chemical ID:
7143502
Name [?]:
2-hydroxy-4-[5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-benzoic acid
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)N(C(=S)S2)c3ccc(c(c3)O)C(=O)O
InChi [?]:
InChI=1/C18H13NO5S2/c1-24-12-5-2-10(3-6-12)8-15-16(21)19(18(25)26-15)11-4-7-13(17(22)23)14(20)9-11/h2-9,20H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,7,18,4,8,19,9,22,6,17,3,20,21,10,11,24,14,13,23,12,25,26,2,15,16/E:(2,3)(5,6)(22,23)/rA:26nCOCCCCCCCCCONCSSCCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s21;s20;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13NO5S2
All Atoms:39
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.4006
Area:573.527
Solvation:-4.93758
Coulombic:-68.514
Bond Count [?]
All:28
Single:18
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:387.432
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.71
LogP (Chemaxon):4.12

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