4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

C21H12N2O4S — CID 2243732

IUPAC4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)cc1
InChIInChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-3-1-2-4-16(15)23(19)21)11-14-9-10-17(27-14)12-5-7-13(8-6-12)20(25)26/h1-11H,(H,25,26)/b18-11-
InChIKeyPBRCPUKRPJYRTF-WQRHYEAKSA-N
MW388.40 g/mol
LogP3.42
Rot. Bonds3

About 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 2243732) has the molecular formula C21H12N2O4S and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID2243732
Molecular FormulaC21H12N2O4S
Molecular Weight388.40 g/mol
Exact Mass388.05
IUPAC Name4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)cc1
InChIInChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-3-1-2-4-16(15)23(19)21)11-14-9-10-17(27-14)12-5-7-13(8-6-12)20(25)26/h1-11H,(H,25,26)/b18-11-
InChIKeyPBRCPUKRPJYRTF-WQRHYEAKSA-N
XLogP3.42
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 2243732) is 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is PBRCPUKRPJYRTF-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-3-1-2-4-16(15)23(19)21)11-14-9-10-17(27-14)12-5-7-13(8-6-12)20(25)26/h1-11H,(H,25,26)/b18-11-.
What are the key properties of 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 388.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2243732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).