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

C23H17N3O3S — CID 1494150

IUPAC4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17N3O3S/c1-13-11-16(14(2)25(13)17-9-7-15(8-10-17)22(28)29)12-20-21(27)26-19-6-4-3-5-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12-
InChIKeyWBRNYUCRCLWKMP-NDENLUEZSA-N
MW415.47 g/mol
LogP3.56
Rot. Bonds3

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

4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 1494150) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID1494150
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17N3O3S/c1-13-11-16(14(2)25(13)17-9-7-15(8-10-17)22(28)29)12-20-21(27)26-19-6-4-3-5-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12-
InChIKeyWBRNYUCRCLWKMP-NDENLUEZSA-N
XLogP3.56
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2880885
(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124537378
4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 124546768
2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4892780
ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
CID 1340964
2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2940155
(2Z)-2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1309312
(2Z)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1276570
(2Z)-2-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124538123
2-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3742907
(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546777

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 1494150) is 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is WBRNYUCRCLWKMP-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-13-11-16(14(2)25(13)17-9-7-15(8-10-17)22(28)29)12-20-21(27)26-19-6-4-3-5-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12-.
What are the key properties of 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1494150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).