methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate

C18H17FN4O5S — CID 91640453

IUPACmethyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)sc1C
InChIInChI=1S/C18H17FN4O5S/c1-9-14(16(26)28-2)22-17(29-9)21-13(24)7-12-15(25)23(18(27)20-12)8-10-4-3-5-11(19)6-10/h3-6,12H,7-8H2,1-2H3,(H,20,27)(H,21,22,24)/t12-/m0/s1
InChIKeyGZDDDIGZUXQOFP-LBPRGKRZSA-N
MW420.42 g/mol
LogP1.83
Rot. Bonds6

About methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 91640453) has the molecular formula C18H17FN4O5S and a molecular weight of 420.42 g/mol. Its IUPAC name is methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID91640453
Molecular FormulaC18H17FN4O5S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Namemethyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)sc1C
InChIInChI=1S/C18H17FN4O5S/c1-9-14(16(26)28-2)22-17(29-9)21-13(24)7-12-15(25)23(18(27)20-12)8-10-4-3-5-11(19)6-10/h3-6,12H,7-8H2,1-2H3,(H,20,27)(H,21,22,24)/t12-/m0/s1
InChIKeyGZDDDIGZUXQOFP-LBPRGKRZSA-N
XLogP1.83
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.83
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-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 91640453) is methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)sc1C.
What is the InChIKey of methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is GZDDDIGZUXQOFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17FN4O5S/c1-9-14(16(26)28-2)22-17(29-9)21-13(24)7-12-15(25)23(18(27)20-12)8-10-4-3-5-11(19)6-10/h3-6,12H,7-8H2,1-2H3,(H,20,27)(H,21,22,24)/t12-/m0/s1.
What are the key properties of methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91640453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).