(5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C13H15ClN2O2S — CID 96514716

IUPAC(5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCO[C@H](CN1C(=O)[C@H](C)NC1=S)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O2S/c1-8-12(17)16(13(19)15-8)7-11(18-2)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,19)/t8-,11+/m0/s1
InChIKeyMQPPKSJGGXJGFG-GZMMTYOYSA-N
MW298.80 g/mol
LogP2.13
Rot. Bonds4

About (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

(5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 96514716) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID96514716
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name(5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCO[C@H](CN1C(=O)[C@H](C)NC1=S)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O2S/c1-8-12(17)16(13(19)15-8)7-11(18-2)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,19)/t8-,11+/m0/s1
InChIKeyMQPPKSJGGXJGFG-GZMMTYOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 96514716) is (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is CO[C@H](CN1C(=O)[C@H](C)NC1=S)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MQPPKSJGGXJGFG-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-8-12(17)16(13(19)15-8)7-11(18-2)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,19)/t8-,11+/m0/s1.
What are the key properties of (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
(5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 298.80 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 96514716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).