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Chemical ID: 4258492
Chemical ID:
4258492
Name [?]:
2-amino-5-[(3-methoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1cccc(c1)C=C2C(=O)N=C(S2)N
InChi [?]:
InChI=1/C11H10N2O2S/c1-15-8-4-2-3-7(5-8)6-9-10(14)13-11(12)16-9/h2-6H,1H3,(H2,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,8,9,7,3,10,11,14,16,13,12,2,15/rA:16nCOCCCCCCCCCONCSN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;d13;s10s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.04574 |
Area: | 398.122 |
Solvation: | -2.9073 |
Coulombic: | -40.9853 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 234.275 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.24 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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