Chemical ID: 4505525

c1ccc(cc1)C=NNC2=NC(=O)C(S2)CC(=O)O
Chemical ID:
4505525
Name [?]:
2-(2-benzylideneaminoamino-4-oxo-thiazol-5-yl)acetic acid
SMILES [?]:
c1ccc(cc1)C=NNC2=NC(=O)C(S2)CC(=O)O
InChi [?]:
InChI=1/C12H11N3O3S/c16-10(17)6-9-11(18)14-12(19-9)15-13-7-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,16,17)(H,14,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,16,7,4,14,17,12,10,8,11,9,18,19,13,15/E:(2,3)(4,5)(16,17)/rA:19cCCCCCCCNNCNCOCSCCOO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s11;d12;s12;s10s14;s14;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11N3O3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:7.7688
Area:467.42
Solvation:-3.91669
Coulombic:-50.3786
Bond Count [?]
All:20
Single:13
Double:7
Rotors:5
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:277.3
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.73
LogP (Chemaxon):2.15

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