2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid

C18H18N4O5S — CID 174534586

IUPAC2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C(=O)Nc1nc(C(=O)O)cs1)N1C(=O)N[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C18H18N4O5S/c1-2-6-12(14(23)21-17-19-11(9-28-17)16(25)26)22-15(24)13(20-18(22)27)10-7-4-3-5-8-10/h3-5,7-9,12-13H,2,6H2,1H3,(H,20,27)(H,25,26)(H,19,21,23)/t12?,13-/m0/s1
InChIKeySXFGICSJUIJYMM-ABLWVSNPSA-N
MW402.43 g/mol
LogP2.24
Rot. Bonds7

About 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid

2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174534586) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID174534586
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C(=O)Nc1nc(C(=O)O)cs1)N1C(=O)N[C@@H](c2ccccc2)C1=O
InChIInChI=1S/C18H18N4O5S/c1-2-6-12(14(23)21-17-19-11(9-28-17)16(25)26)22-15(24)13(20-18(22)27)10-7-4-3-5-8-10/h3-5,7-9,12-13H,2,6H2,1H3,(H,20,27)(H,25,26)(H,19,21,23)/t12?,13-/m0/s1
InChIKeySXFGICSJUIJYMM-ABLWVSNPSA-N
XLogP2.24
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 72997336
2-[[(2S)-2-[4-(3-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 151196806
methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 72995078
2-[[2-[4-(1,3-benzodioxol-5-yl)-2,5-dioxoimidazolidin-1-yl]-3-(2-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 87579740
methyl 2-[[2-[4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 76839223
N-methoxy-2-[[(2S)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-N-methyl-1,3-thiazole-4-carboxamide
CID 58615474
methyl 2-[[(2S)-4-methyl-2-[(4S)-4-(3-methylphenyl)-2,5-dioxoimidazolidin-1-yl]pentanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143200070
2-[[2-[4-(3-fluoro-4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-(furan-2-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 87580595
methyl 2-[[2-[4-[4-(2,3-dihydroxypropoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 76839207
2-[[(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxoimidazolidin-1-yl]-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 87580711
methyl 2-[[(2S)-2-(2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)-4-methylpentanoyl]amino]-1,3-thiazole-4-carboxylate
CID 11553886
methyl 2-[[2-[4-(2,4-difluorophenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 73048780

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid (CID 174534586) is 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid is CCCC(C(=O)Nc1nc(C(=O)O)cs1)N1C(=O)N[C@@H](c2ccccc2)C1=O.
What is the InChIKey of 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SXFGICSJUIJYMM-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-2-6-12(14(23)21-17-19-11(9-28-17)16(25)26)22-15(24)13(20-18(22)27)10-7-4-3-5-8-10/h3-5,7-9,12-13H,2,6H2,1H3,(H,20,27)(H,25,26)(H,19,21,23)/t12?,13-/m0/s1.
What are the key properties of 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174534586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).