5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide

C17H9ClFN3OS — CID 122631144

IUPAC5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1cc(C#Cc2csc(Cl)n2)ccc1F
InChIInChI=1S/C17H9ClFN3OS/c18-17-22-13(10-24-17)5-3-11-4-6-15(19)14(8-11)16(23)21-12-2-1-7-20-9-12/h1-2,4,6-10H,(H,21,23)
InChIKeyAWGQKHCMDYSSRN-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.98
Rot. Bonds2

About 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide

5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide (PubChem CID 122631144) has the molecular formula C17H9ClFN3OS and a molecular weight of 357.80 g/mol. Its IUPAC name is 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide
PubChem CID122631144
Molecular FormulaC17H9ClFN3OS
Molecular Weight357.80 g/mol
Exact Mass357.01
IUPAC Name5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1cc(C#Cc2csc(Cl)n2)ccc1F
InChIInChI=1S/C17H9ClFN3OS/c18-17-22-13(10-24-17)5-3-11-4-6-15(19)14(8-11)16(23)21-12-2-1-7-20-9-12/h1-2,4,6-10H,(H,21,23)
InChIKeyAWGQKHCMDYSSRN-UHFFFAOYSA-N
XLogP3.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pyridin-3-ylbenzamide
CID 122631598
2-fluoro-N-pyridin-3-yl-5-sulfanylbenzamide
CID 107019647
N-[3-[(5-chloro-2-fluorobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188175
5-chloro-2-iodo-N-pyridin-3-ylbenzamide
CID 47188812
3,5-dichloro-N-pyridin-3-ylbenzamide
CID 1245821
5-[(3-bromobenzoyl)amino]-2-fluoro-N-pyridin-3-ylbenzamide
CID 68847958
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
2-bromo-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 141426406
2-(2,6-difluorophenyl)-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 90286701
2-[(2-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 30334935
2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561918
4-chloro-3-(2-phenylethynyl)-N-pyridin-3-ylbenzamide
CID 58791111

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide?
The IUPAC name of 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide (CID 122631144) is 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide?
The canonical SMILES for 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1cc(C#Cc2csc(Cl)n2)ccc1F.
What is the InChIKey of 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide?
The InChIKey is AWGQKHCMDYSSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3OS/c18-17-22-13(10-24-17)5-3-11-4-6-15(19)14(8-11)16(23)21-12-2-1-7-20-9-12/h1-2,4,6-10H,(H,21,23).
What are the key properties of 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide?
5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide has a molecular weight of 357.80 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]-2-fluoro-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 122631144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).