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Chemical ID: 4505525
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
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Experimental Annotations
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Descriptor Annotations
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