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

C23H16N3O3S- — CID 7005263

IUPAC3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
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)/p-1/b20-12+
InChIKeyCIUHESIPAWCHNN-UDWIEESQSA-M
MW414.47 g/mol
LogP2.23
Rot. Bonds3

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

3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate (PubChem CID 7005263) has the molecular formula C23H16N3O3S- and a molecular weight of 414.47 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]benzoate.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
PubChem CID7005263
Molecular FormulaC23H16N3O3S-
Molecular Weight414.47 g/mol
Exact Mass414.09
IUPAC Name3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
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)/p-1/b20-12+
InChIKeyCIUHESIPAWCHNN-UDWIEESQSA-M
XLogP2.23
TPSA79.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]benzoate?
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]benzoate (CID 7005263) is 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate.
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]benzoate?
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]benzoate 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]benzoate?
The InChIKey is CIUHESIPAWCHNN-UDWIEESQSA-M. 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)/p-1/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]benzoate?
3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate has a molecular weight of 414.47 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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]benzoate is sourced from PubChem (CID 7005263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).