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

C8H7ClN4OS — CID 106192008

IUPAC4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NC2CNC(=O)C2)nc1Cl
InChIInChI=1S/C8H7ClN4OS/c9-7-5(2-10)15-8(13-7)12-4-1-6(14)11-3-4/h4H,1,3H2,(H,11,14)(H,12,13)
InChIKeyNESAFXPSQCTTRD-UHFFFAOYSA-N
MW242.69 g/mol
LogP0.97
Rot. Bonds2

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

4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile (PubChem CID 106192008) has the molecular formula C8H7ClN4OS and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile
PubChem CID106192008
Molecular FormulaC8H7ClN4OS
Molecular Weight242.69 g/mol
Exact Mass242.00
IUPAC Name4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NC2CNC(=O)C2)nc1Cl
InChIInChI=1S/C8H7ClN4OS/c9-7-5(2-10)15-8(13-7)12-4-1-6(14)11-3-4/h4H,1,3H2,(H,11,14)(H,12,13)
InChIKeyNESAFXPSQCTTRD-UHFFFAOYSA-N
XLogP0.97
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile (CID 106192008) is 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile is N#Cc1sc(NC2CNC(=O)C2)nc1Cl.
What is the InChIKey of 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is NESAFXPSQCTTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4OS/c9-7-5(2-10)15-8(13-7)12-4-1-6(14)11-3-4/h4H,1,3H2,(H,11,14)(H,12,13).
What are the key properties of 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 242.69 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-oxopyrrolidin-3-yl)amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106192008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).