3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile

C14H10ClFN4OS — CID 95623535

IUPAC3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N[C@@H]1CCN(c2ccccc2F)C1=O
InChIInChI=1S/C14H10ClFN4OS/c15-12-8(7-17)13(22-19-12)18-10-5-6-20(14(10)21)11-4-2-1-3-9(11)16/h1-4,10,18H,5-6H2/t10-/m1/s1
InChIKeyYVYNCVCETUFAEN-SNVBAGLBSA-N
MW336.78 g/mol
LogP3.02
Rot. Bonds3

About 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 95623535) has the molecular formula C14H10ClFN4OS and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID95623535
Molecular FormulaC14H10ClFN4OS
Molecular Weight336.78 g/mol
Exact Mass336.02
IUPAC Name3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N[C@@H]1CCN(c2ccccc2F)C1=O
InChIInChI=1S/C14H10ClFN4OS/c15-12-8(7-17)13(22-19-12)18-10-5-6-20(14(10)21)11-4-2-1-3-9(11)16/h1-4,10,18H,5-6H2/t10-/m1/s1
InChIKeyYVYNCVCETUFAEN-SNVBAGLBSA-N
XLogP3.02
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile (CID 95623535) is 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N[C@@H]1CCN(c2ccccc2F)C1=O.
What is the InChIKey of 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is YVYNCVCETUFAEN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H10ClFN4OS/c15-12-8(7-17)13(22-19-12)18-10-5-6-20(14(10)21)11-4-2-1-3-9(11)16/h1-4,10,18H,5-6H2/t10-/m1/s1.
What are the key properties of 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 336.78 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 95623535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).