2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

C23H16N2O4S — CID 1252531

IUPAC2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCc1ccc2c(nc3sc(=Cc4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)c1C
InChIInChI=1S/C23H16N2O4S/c1-12-7-9-17-20(13(12)2)24-23-25(17)21(26)19(30-23)11-14-8-10-18(29-14)15-5-3-4-6-16(15)22(27)28/h3-11H,1-2H3,(H,27,28)
InChIKeyTZFWFKLCIVBBOL-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.03
Rot. Bonds3

About 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1252531) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1252531
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCc1ccc2c(nc3sc(=Cc4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)c1C
InChIInChI=1S/C23H16N2O4S/c1-12-7-9-17-20(13(12)2)24-23-25(17)21(26)19(30-23)11-14-8-10-18(29-14)15-5-3-4-6-16(15)22(27)28/h3-11H,1-2H3,(H,27,28)
InChIKeyTZFWFKLCIVBBOL-UHFFFAOYSA-N
XLogP4.03
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 1252531) is 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is Cc1ccc2c(nc3sc(=Cc4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)c1C.
What is the InChIKey of 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is TZFWFKLCIVBBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-12-7-9-17-20(13(12)2)24-23-25(17)21(26)19(30-23)11-14-8-10-18(29-14)15-5-3-4-6-16(15)22(27)28/h3-11H,1-2H3,(H,27,28).
What are the key properties of 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 416.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1252531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).