2-bromo-N-heptyl-1,3-thiazole-4-carboxamide

C11H17BrN2OS — CID 135076248

IUPAC2-bromo-N-heptyl-1,3-thiazole-4-carboxamide
SMILESCCCCCCCNC(=O)c1csc(Br)n1
InChIInChI=1S/C11H17BrN2OS/c1-2-3-4-5-6-7-13-10(15)9-8-16-11(12)14-9/h8H,2-7H2,1H3,(H,13,15)
InChIKeyMMPVTAMJUGQWIL-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.61
Rot. Bonds7

About 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide

2-bromo-N-heptyl-1,3-thiazole-4-carboxamide (PubChem CID 135076248) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-heptyl-1,3-thiazole-4-carboxamide
PubChem CID135076248
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name2-bromo-N-heptyl-1,3-thiazole-4-carboxamide
SMILESCCCCCCCNC(=O)c1csc(Br)n1
InChIInChI=1S/C11H17BrN2OS/c1-2-3-4-5-6-7-13-10(15)9-8-16-11(12)14-9/h8H,2-7H2,1H3,(H,13,15)
InChIKeyMMPVTAMJUGQWIL-UHFFFAOYSA-N
XLogP3.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide (CID 135076248) is 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide is CCCCCCCNC(=O)c1csc(Br)n1.
What is the InChIKey of 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide?
The InChIKey is MMPVTAMJUGQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-2-3-4-5-6-7-13-10(15)9-8-16-11(12)14-9/h8H,2-7H2,1H3,(H,13,15).
What are the key properties of 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide?
2-bromo-N-heptyl-1,3-thiazole-4-carboxamide has a molecular weight of 305.24 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-heptyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135076248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).