3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

C23H16N2O4S — CID 5286716

IUPAC3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCc1cc2nc3s/c(=C/c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n3c2cc1C
InChIInChI=1S/C23H16N2O4S/c1-12-8-17-18(9-13(12)2)25-21(26)20(30-23(25)24-17)11-16-6-7-19(29-16)14-4-3-5-15(10-14)22(27)28/h3-11H,1-2H3,(H,27,28)/b20-11+
InChIKeyJUQGOGQMRRNBFF-RGVLZGJSSA-N
MW416.46 g/mol
LogP4.03
Rot. Bonds3

About 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 5286716) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID5286716
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCc1cc2nc3s/c(=C/c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n3c2cc1C
InChIInChI=1S/C23H16N2O4S/c1-12-8-17-18(9-13(12)2)25-21(26)20(30-23(25)24-17)11-16-6-7-19(29-16)14-4-3-5-15(10-14)22(27)28/h3-11H,1-2H3,(H,27,28)/b20-11+
InChIKeyJUQGOGQMRRNBFF-RGVLZGJSSA-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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Related Compounds

3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2859433
2-chloro-5-[5-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 7000497
2-[5-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 2173771
2-(furan-2-ylmethylidene)-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 699822
(2E)-2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5290947
(2Z)-2-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 999035
(2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398343
(2Z)-6,7-dimethyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126396449
2-chloro-5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5438498
2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1355625
(2Z)-2-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5336256

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 5286716) is 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is Cc1cc2nc3s/c(=C/c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n3c2cc1C.
What is the InChIKey of 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is JUQGOGQMRRNBFF-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-12-8-17-18(9-13(12)2)25-21(26)20(30-23(25)24-17)11-16-6-7-19(29-16)14-4-3-5-15(10-14)22(27)28/h3-11H,1-2H3,(H,27,28)/b20-11+.
What are the key properties of 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(6,7-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 3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5286716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).