4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide

C7H6ClN3OS — CID 130652284

IUPAC4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1nc(Cl)cs1
InChIInChI=1S/C7H6ClN3OS/c1-4(2-9)10-6(12)7-11-5(8)3-13-7/h3-4H,1H3,(H,10,12)/t4-/m0/s1
InChIKeyCLFZDTMWSZPKBY-BYPYZUCNSA-N
MW215.67 g/mol
LogP1.44
Rot. Bonds2

About 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide

4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide (PubChem CID 130652284) has the molecular formula C7H6ClN3OS and a molecular weight of 215.67 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide
PubChem CID130652284
Molecular FormulaC7H6ClN3OS
Molecular Weight215.67 g/mol
Exact Mass214.99
IUPAC Name4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)c1nc(Cl)cs1
InChIInChI=1S/C7H6ClN3OS/c1-4(2-9)10-6(12)7-11-5(8)3-13-7/h3-4H,1H3,(H,10,12)/t4-/m0/s1
InChIKeyCLFZDTMWSZPKBY-BYPYZUCNSA-N
XLogP1.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.67
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide (CID 130652284) is 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide is C[C@@H](C#N)NC(=O)c1nc(Cl)cs1.
What is the InChIKey of 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is CLFZDTMWSZPKBY-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H6ClN3OS/c1-4(2-9)10-6(12)7-11-5(8)3-13-7/h3-4H,1H3,(H,10,12)/t4-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide?
4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 215.67 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-cyanoethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 130652284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).