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

C23H17N3O3S — CID 1018224

IUPAC3-[2,5-dimethyl-3-[(E)-(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-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H17N3O3S/c1-13-10-16(14(2)25(13)17-7-5-6-15(11-17)22(28)29)12-20-21(27)26-19-9-4-3-8-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12+
InChIKeyCIUHESIPAWCHNN-UDWIEESQSA-N
MW415.47 g/mol
LogP3.56
Rot. Bonds3

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

3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 1018224) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID1018224
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name3-[2,5-dimethyl-3-[(E)-(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-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H17N3O3S/c1-13-10-16(14(2)25(13)17-7-5-6-15(11-17)22(28)29)12-20-21(27)26-19-9-4-3-8-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12+
InChIKeyCIUHESIPAWCHNN-UDWIEESQSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 1018224) is 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2,5-dimethyl-3-[(E)-(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-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is CIUHESIPAWCHNN-UDWIEESQSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-13-10-16(14(2)25(13)17-7-5-6-15(11-17)22(28)29)12-20-21(27)26-19-9-4-3-8-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12+.
What are the key properties of 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid?
3-[2,5-dimethyl-3-[(E)-(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 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1018224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).