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

C14H10ClFN4OS — CID 100711420

IUPAC4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N[C@@H]2CCN(c3ccccc3F)C2=O)nc1Cl
InChIInChI=1S/C14H10ClFN4OS/c15-12-11(7-17)22-14(19-12)18-9-5-6-20(13(9)21)10-4-2-1-3-8(10)16/h1-4,9H,5-6H2,(H,18,19)/t9-/m1/s1
InChIKeyDWCAHKOMUVNWBO-SECBINFHSA-N
MW336.78 g/mol
LogP3.02
Rot. Bonds3

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

4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 100711420) has the molecular formula C14H10ClFN4OS and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID100711420
Molecular FormulaC14H10ClFN4OS
Molecular Weight336.78 g/mol
Exact Mass336.02
IUPAC Name4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(N[C@@H]2CCN(c3ccccc3F)C2=O)nc1Cl
InChIInChI=1S/C14H10ClFN4OS/c15-12-11(7-17)22-14(19-12)18-9-5-6-20(13(9)21)10-4-2-1-3-8(10)16/h1-4,9H,5-6H2,(H,18,19)/t9-/m1/s1
InChIKeyDWCAHKOMUVNWBO-SECBINFHSA-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 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile (CID 100711420) is 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile is N#Cc1sc(N[C@@H]2CCN(c3ccccc3F)C2=O)nc1Cl.
What is the InChIKey of 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is DWCAHKOMUVNWBO-SECBINFHSA-N. The full InChI is InChI=1S/C14H10ClFN4OS/c15-12-11(7-17)22-14(19-12)18-9-5-6-20(13(9)21)10-4-2-1-3-8(10)16/h1-4,9H,5-6H2,(H,18,19)/t9-/m1/s1.
What are the key properties of 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-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 4-chloro-2-[[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 100711420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).