(3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C11H14N4O4S — CID 9401012

IUPAC(3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@@H](C(=O)Nc2ncc([N+](=O)[O-])s2)CC1=O
InChIInChI=1S/C11H14N4O4S/c1-6(2)14-5-7(3-8(14)16)10(17)13-11-12-4-9(20-11)15(18)19/h4,6-7H,3,5H2,1-2H3,(H,12,13,17)/t7-/m0/s1
InChIKeyWTHAZMZFVJQTQW-ZETCQYMHSA-N
MW298.32 g/mol
LogP1.25
Rot. Bonds4

About (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

(3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 9401012) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID9401012
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name(3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1C[C@@H](C(=O)Nc2ncc([N+](=O)[O-])s2)CC1=O
InChIInChI=1S/C11H14N4O4S/c1-6(2)14-5-7(3-8(14)16)10(17)13-11-12-4-9(20-11)15(18)19/h4,6-7H,3,5H2,1-2H3,(H,12,13,17)/t7-/m0/s1
InChIKeyWTHAZMZFVJQTQW-ZETCQYMHSA-N
XLogP1.25
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-methylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7462526
1-(2-methylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17080712
(3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401209
(1R)-N-(5-nitro-1,3-thiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 95402272
5-oxo-1-propan-2-yl-N-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 43429829
5-oxo-1-propan-2-yl-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 2951809
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572388
N-(5-nitro-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 2948518
(3S)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401919
3-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523909
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401636
(3R)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401626

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 9401012) is (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1C[C@@H](C(=O)Nc2ncc([N+](=O)[O-])s2)CC1=O.
What is the InChIKey of (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is WTHAZMZFVJQTQW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-6(2)14-5-7(3-8(14)16)10(17)13-11-12-4-9(20-11)15(18)19/h4,6-7H,3,5H2,1-2H3,(H,12,13,17)/t7-/m0/s1.
What are the key properties of (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
(3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 298.32 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-nitro-1,3-thiazol-2-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 9401012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).