3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate

C16H17N3O3S — CID 16519640

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)s1
InChIInChI=1S/C16H17N3O3S/c1-10-14(23-11(2)17-10)15(20)22-9-5-8-19-13-7-4-3-6-12(13)18-16(19)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,21)
InChIKeyHXGUQTCXINSVTO-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.65
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 16519640) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID16519640
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)s1
InChIInChI=1S/C16H17N3O3S/c1-10-14(23-11(2)17-10)15(20)22-9-5-8-19-13-7-4-3-6-12(13)18-16(19)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,21)
InChIKeyHXGUQTCXINSVTO-UHFFFAOYSA-N
XLogP2.65
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
CID 2685940
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 16543511
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502119
3-(2-oxo-3H-benzimidazol-1-yl)propyl pyrazine-2-carboxylate
CID 2685861
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8011060
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1H-indole-3-carboxylate
CID 47094352
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 16519640) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)s1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is HXGUQTCXINSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-14(23-11(2)17-10)15(20)22-9-5-8-19-13-7-4-3-6-12(13)18-16(19)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,21).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16519640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).