methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate

C14H15ClN2O3S — CID 11347982

IUPACmethyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1CC(=O)N(c2ccc(Cl)cc2C)C1=S
InChIInChI=1S/C14H15ClN2O3S/c1-9-7-10(15)3-4-11(9)17-12(18)8-16(14(17)21)6-5-13(19)20-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyFMGYNBINUGDUEK-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate

methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate (PubChem CID 11347982) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate
PubChem CID11347982
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Namemethyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1CC(=O)N(c2ccc(Cl)cc2C)C1=S
InChIInChI=1S/C14H15ClN2O3S/c1-9-7-10(15)3-4-11(9)17-12(18)8-16(14(17)21)6-5-13(19)20-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyFMGYNBINUGDUEK-UHFFFAOYSA-N
XLogP2.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19425383
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534
3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one
CID 11402401
3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
CID 4581172
1-ethyl-2-sulfanylidene-3-(2,4,5-trimethylphenyl)imidazolidin-4-one
CID 11357492
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 90999176
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
CID 55138801
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
methyl 3-(5,6-dichloro-2,3-dihydrobenzimidazol-1-yl)propanoate
CID 70567515
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate (CID 11347982) is methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate is COC(=O)CCN1CC(=O)N(c2ccc(Cl)cc2C)C1=S.
What is the InChIKey of methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate?
The InChIKey is FMGYNBINUGDUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-9-7-10(15)3-4-11(9)17-12(18)8-16(14(17)21)6-5-13(19)20-2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate?
methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate has a molecular weight of 326.81 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chloro-2-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]propanoate is sourced from PubChem (CID 11347982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).