3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate

C15H13F2N3O2S — CID 166262257

IUPAC3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate
SMILESO=C(OCCCc1cncs1)c1cccc2[nH]c(C(F)F)nc12
InChIInChI=1S/C15H13F2N3O2S/c16-13(17)14-19-11-5-1-4-10(12(11)20-14)15(21)22-6-2-3-9-7-18-8-23-9/h1,4-5,7-8,13H,2-3,6H2,(H,19,20)
InChIKeyOUTOOLUXBWITQS-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.75
Rot. Bonds6

About 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate

3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate (PubChem CID 166262257) has the molecular formula C15H13F2N3O2S and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate
PubChem CID166262257
Molecular FormulaC15H13F2N3O2S
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate
SMILESO=C(OCCCc1cncs1)c1cccc2[nH]c(C(F)F)nc12
InChIInChI=1S/C15H13F2N3O2S/c16-13(17)14-19-11-5-1-4-10(12(11)20-14)15(21)22-6-2-3-9-7-18-8-23-9/h1,4-5,7-8,13H,2-3,6H2,(H,19,20)
InChIKeyOUTOOLUXBWITQS-UHFFFAOYSA-N
XLogP3.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate (CID 166262257) is 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate is O=C(OCCCc1cncs1)c1cccc2[nH]c(C(F)F)nc12.
What is the InChIKey of 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is OUTOOLUXBWITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2S/c16-13(17)14-19-11-5-1-4-10(12(11)20-14)15(21)22-6-2-3-9-7-18-8-23-9/h1,4-5,7-8,13H,2-3,6H2,(H,19,20).
What are the key properties of 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate?
3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-5-yl)propyl 2-(difluoromethyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 166262257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).