2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C11H13N3O5S — CID 63793038

IUPAC2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H13N3O5S/c1-6-13(9(5-20-6)11(16)17)10(15)8-3-7(14(18)19)4-12(8)2/h3-4,6,9H,5H2,1-2H3,(H,16,17)
InChIKeyMCBTWDOMHLFZRN-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.92
Rot. Bonds3

About 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63793038) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63793038
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H13N3O5S/c1-6-13(9(5-20-6)11(16)17)10(15)8-3-7(14(18)19)4-12(8)2/h3-4,6,9H,5H2,1-2H3,(H,16,17)
InChIKeyMCBTWDOMHLFZRN-UHFFFAOYSA-N
XLogP0.92
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.92
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

2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791594
2-methyl-3-(2-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791089
2-methyl-3-(5-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792679
3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791263
2-methyl-3-(5-methylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 114819012
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
CID 9317115
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
3-(4-carbamoylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793205
3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 63793038) is 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MCBTWDOMHLFZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-6-13(9(5-20-6)11(16)17)10(15)8-3-7(14(18)19)4-12(8)2/h3-4,6,9H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methyl-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63793038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).