(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C15H13N3O5S — CID 119364879

IUPAC(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O5S/c19-14(17-7-1-2-12(17)15(20)21)11-8-24-13(16-11)9-3-5-10(6-4-9)18(22)23/h3-6,8,12H,1-2,7H2,(H,20,21)/t12-/m0/s1
InChIKeyZGLNUINSYJPAFN-LBPRGKRZSA-N
MW347.35 g/mol
LogP2.41
Rot. Bonds4

About (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119364879) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119364879
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H13N3O5S/c19-14(17-7-1-2-12(17)15(20)21)11-8-24-13(16-11)9-3-5-10(6-4-9)18(22)23/h3-6,8,12H,1-2,7H2,(H,20,21)/t12-/m0/s1
InChIKeyZGLNUINSYJPAFN-LBPRGKRZSA-N
XLogP2.41
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.41
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

(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115734
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 119175795
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
[2-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119436422
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 125149679
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119595181
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
(2S)-1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 62787051
1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 126789127
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119397277

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 119364879) is (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZGLNUINSYJPAFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13N3O5S/c19-14(17-7-1-2-12(17)15(20)21)11-8-24-13(16-11)9-3-5-10(6-4-9)18(22)23/h3-6,8,12H,1-2,7H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119364879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).