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2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H16N4O4S — CID 106257771

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC1CCN(C)C1=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H16N4O4S/c1-6(9-14-8(5-21-9)11(18)19)13-12(20)15-7-3-4-16(2)10(7)17/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,13,15,20)
InChIKeyCFLWFZAKWMRMAU-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.43
Rot. Bonds4

About 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106257771) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106257771
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC1CCN(C)C1=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H16N4O4S/c1-6(9-14-8(5-21-9)11(18)19)13-12(20)15-7-3-4-16(2)10(7)17/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,13,15,20)
InChIKeyCFLWFZAKWMRMAU-UHFFFAOYSA-N
XLogP0.43
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 106257771) is 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NC1CCN(C)C1=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CFLWFZAKWMRMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-6(9-14-8(5-21-9)11(18)19)13-12(20)15-7-3-4-16(2)10(7)17/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,13,15,20).
What are the key properties of 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106257771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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