4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid

C13H10N2O3S — CID 722418

IUPAC4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1
InChIInChI=1S/C13H10N2O3S/c16-11-10(19-13-14-5-6-15(11)13)7-8-1-3-9(4-2-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)/b10-7+
InChIKeyKABYJTOTRSDYPC-JXMROGBWSA-N
MW274.30 g/mol
LogP0.07
Rot. Bonds2

About 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid

4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid (PubChem CID 722418) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid
PubChem CID722418
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1
InChIInChI=1S/C13H10N2O3S/c16-11-10(19-13-14-5-6-15(11)13)7-8-1-3-9(4-2-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)/b10-7+
InChIKeyKABYJTOTRSDYPC-JXMROGBWSA-N
XLogP0.07
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid (CID 722418) is 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid is O=C(O)c1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1.
What is the InChIKey of 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid?
The InChIKey is KABYJTOTRSDYPC-JXMROGBWSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-11-10(19-13-14-5-6-15(11)13)7-8-1-3-9(4-2-8)12(17)18/h1-4,7H,5-6H2,(H,17,18)/b10-7+.
What are the key properties of 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid?
4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylidene)methyl]benzoic acid is sourced from PubChem (CID 722418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).