1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H19N3O5S — CID 122078680

IUPAC1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)C1
InChIInChI=1S/C17H19N3O5S/c1-17(14(22)23)6-7-19(10-17)15(24)18-12-4-2-11(3-5-12)8-20-13(21)9-26-16(20)25/h2-5H,6-10H2,1H3,(H,18,24)(H,22,23)
InChIKeyXYUODKYVPZJCNU-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.21
Rot. Bonds4

About 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122078680) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122078680
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)C1
InChIInChI=1S/C17H19N3O5S/c1-17(14(22)23)6-7-19(10-17)15(24)18-12-4-2-11(3-5-12)8-20-13(21)9-26-16(20)25/h2-5H,6-10H2,1H3,(H,18,24)(H,22,23)
InChIKeyXYUODKYVPZJCNU-UHFFFAOYSA-N
XLogP2.21
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 56566646
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-3-(propanoylamino)piperidine-1-carboxamide
CID 56566588
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 56566617
1-N-[4-(aminomethyl)phenyl]-3-N,3-dimethylpyrrolidine-1,3-dicarboxamide
CID 106319264
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
3-methyl-1-[(4-pyrazol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075319
1-[(4-cyclopentyloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075770

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122078680) is 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)C1.
What is the InChIKey of 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XYUODKYVPZJCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-17(14(22)23)6-7-19(10-17)15(24)18-12-4-2-11(3-5-12)8-20-13(21)9-26-16(20)25/h2-5H,6-10H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).