N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide

C8H7ClN2OS — CID 130610639

IUPACN-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide
SMILESC#CCCNC(=O)c1nc(Cl)cs1
InChIInChI=1S/C8H7ClN2OS/c1-2-3-4-10-7(12)8-11-6(9)5-13-8/h1,5H,3-4H2,(H,10,12)
InChIKeyXPEFCJVHFFWFHE-UHFFFAOYSA-N
MW214.68 g/mol
LogP1.55
Rot. Bonds3

About N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide

N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide (PubChem CID 130610639) has the molecular formula C8H7ClN2OS and a molecular weight of 214.68 g/mol. Its IUPAC name is N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide
PubChem CID130610639
Molecular FormulaC8H7ClN2OS
Molecular Weight214.68 g/mol
Exact Mass214.00
IUPAC NameN-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide
SMILESC#CCCNC(=O)c1nc(Cl)cs1
InChIInChI=1S/C8H7ClN2OS/c1-2-3-4-10-7(12)8-11-6(9)5-13-8/h1,5H,3-4H2,(H,10,12)
InChIKeyXPEFCJVHFFWFHE-UHFFFAOYSA-N
XLogP1.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide?
The IUPAC name of N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide (CID 130610639) is N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide is C#CCCNC(=O)c1nc(Cl)cs1.
What is the InChIKey of N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide?
The InChIKey is XPEFCJVHFFWFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2OS/c1-2-3-4-10-7(12)8-11-6(9)5-13-8/h1,5H,3-4H2,(H,10,12).
What are the key properties of N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide?
N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide has a molecular weight of 214.68 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-chloro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130610639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).