2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C11H13N3O5S — CID 63791594

IUPAC2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C11H13N3O5S/c1-6-13(8(5-20-6)11(16)17)10(15)7-3-4-9(12(7)2)14(18)19/h3-4,6,8H,5H2,1-2H3,(H,16,17)
InChIKeyVMKJDWGKMGOGFM-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.92
Rot. Bonds3

About 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791594) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791594
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C11H13N3O5S/c1-6-13(8(5-20-6)11(16)17)10(15)7-3-4-9(12(7)2)14(18)19/h3-4,6,8H,5H2,1-2H3,(H,16,17)
InChIKeyVMKJDWGKMGOGFM-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-4-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63793038
2-methyl-3-(5-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792679
2-methyl-3-(2-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791089
4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721518
(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741593
3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791430
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
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
2-methyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792326
2-methyl-3-(5-methylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 114819012
2-methyl-3-(pyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 104669661

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 63791594) is 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)c1ccc([N+](=O)[O-])n1C.
What is the InChIKey of 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VMKJDWGKMGOGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-6-13(8(5-20-6)11(16)17)10(15)7-3-4-9(12(7)2)14(18)19/h3-4,6,8H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(1-methyl-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(1-methyl-5-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-5-nitropyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).