Chemical ID: 4634031

CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3OCC(=O)O)S2
Chemical ID:
4634031
Name [?]:
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3OCC(=O)O)S2
InChi [?]:
InChI=1/C20H18N2O4S/c1-2-13-7-9-15(10-8-13)21-20-22-19(25)17(27-20)11-14-5-3-4-6-16(14)26-12-18(23)24/h3-11H,2,12H2,1H3,(H,23,24)(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,4,8,5,7,15,23,3,16,6,21,14,24,12,10,9,11,25,26,13,22,27/E:(7,8)(9,10)(23,24)/rA:27nCCCCCCCCNCNCOCCCCCCCCOCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s23;d24;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.7826
Area:605.296
Solvation:-4.34979
Coulombic:-63.8009
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:382.434
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.29
LogP (Chemaxon):2.89

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