methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate

C20H22N4O5S — CID 91639204

IUPACmethyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)sc1C
InChIInChI=1S/C20H22N4O5S/c1-12-16(18(27)29-2)23-19(30-12)22-15(25)9-8-14-17(26)24(20(28)21-14)11-10-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,21,28)(H,22,23,25)/t14-/m0/s1
InChIKeyAWDJDOMPDCXFNJ-AWEZNQCLSA-N
MW430.49 g/mol
LogP2.12
Rot. Bonds8

About methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 91639204) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID91639204
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Namemethyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)sc1C
InChIInChI=1S/C20H22N4O5S/c1-12-16(18(27)29-2)23-19(30-12)22-15(25)9-8-14-17(26)24(20(28)21-14)11-10-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,21,28)(H,22,23,25)/t14-/m0/s1
InChIKeyAWDJDOMPDCXFNJ-AWEZNQCLSA-N
XLogP2.12
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate (CID 91639204) is methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)sc1C.
What is the InChIKey of methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is AWDJDOMPDCXFNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-12-16(18(27)29-2)23-19(30-12)22-15(25)9-8-14-17(26)24(20(28)21-14)11-10-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,21,28)(H,22,23,25)/t14-/m0/s1.
What are the key properties of methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoylamino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91639204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).