4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid

C17H19N3O5S — CID 120531218

IUPAC4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid
SMILESCC1(c2cccc(C(=O)NC3(C(=O)O)CCSCC3)c2)NC(=O)NC1=O
InChIInChI=1S/C17H19N3O5S/c1-16(13(22)18-15(25)20-16)11-4-2-3-10(9-11)12(21)19-17(14(23)24)5-7-26-8-6-17/h2-4,9H,5-8H2,1H3,(H,19,21)(H,23,24)(H2,18,20,22,25)
InChIKeyVQUBXXLYIKXDFP-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.82
Rot. Bonds4

About 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid

4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid (PubChem CID 120531218) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid
PubChem CID120531218
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid
SMILESCC1(c2cccc(C(=O)NC3(C(=O)O)CCSCC3)c2)NC(=O)NC1=O
InChIInChI=1S/C17H19N3O5S/c1-16(13(22)18-15(25)20-16)11-4-2-3-10(9-11)12(21)19-17(14(23)24)5-7-26-8-6-17/h2-4,9H,5-8H2,1H3,(H,19,21)(H,23,24)(H2,18,20,22,25)
InChIKeyVQUBXXLYIKXDFP-UHFFFAOYSA-N
XLogP0.82
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
CID 24966122
(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 59746206
(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746210
(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746293
(2R)-3-benzylsulfanyl-2-[[ethyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 59746313
(2S)-4-methylsulfanyl-2-[[4-[[[2-[[(2S)-5-oxopyrrolidin-2-yl]amino]acetyl]amino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 20622845
(2S)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
CID 59746172
(2R)-2-[[benzyl-[3-(2-methylpropyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid
CID 59746200
(2R)-3-butylsulfanyl-2-[[[3-(2-methylpropyl)benzoyl]-(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 59746219
(2R)-3-benzylsulfanyl-2-[[(2,6-dimethylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 59746231
(2R)-2-[[benzyl-[3-(3-methylbutyl)benzoyl]carbamoyl]amino]-3-butylsulfanylpropanoic acid
CID 59746243
(2R)-3-methylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
CID 59746262

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid (CID 120531218) is 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid is CC1(c2cccc(C(=O)NC3(C(=O)O)CCSCC3)c2)NC(=O)NC1=O.
What is the InChIKey of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid?
The InChIKey is VQUBXXLYIKXDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-16(13(22)18-15(25)20-16)11-4-2-3-10(9-11)12(21)19-17(14(23)24)5-7-26-8-6-17/h2-4,9H,5-8H2,1H3,(H,19,21)(H,23,24)(H2,18,20,22,25).
What are the key properties of 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid?
4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).