1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane

C48H53Cl3N6O6S2 — CID 161321375

About 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane

1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane (PubChem CID 161321375) has the molecular formula C48H53Cl3N6O6S2 and a molecular weight of 980.48 g/mol. Its IUPAC name is 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane.

Molecular Properties

• Compound Name: 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane
• PubChem CID: 161321375
• Molecular Formula: C48H53Cl3N6O6S2
• Molecular Weight: 980.48 g/mol
• Exact Mass: 978.25
• IUPAC Name: 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane
• SMILES: CSCCl.CSCN1CN(C(=O)c2ccc(C3=NOC(C)(c4cc(C)cc(Cl)c4)C3)cc2C)CC1=O.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)N4CNC(=O)C4)c(C)c3)=NO2)c1
• InChI: InChI=1S/C24H26ClN3O3S.C22H22ClN3O3.C2H5ClS/c1-15-7-18(10-19(25)8-15)24(3)11-21(26-31-24)17-5-6-20(16(2)9-17)23(30)27-12-22(29)28(13-27)14-32-4;1-13-6-16(9-17(23)7-13)22(3)10-19(25-29-22)15-4-5-18(14(2)8-15)21(28)26-11-20(27)24-12-26;1-4-2-3/h5-10H,11-14H2,1-4H3;4-9H,10-12H2,1-3H3,(H,24,27);2H2,1H3
• InChIKey: VKENXGVNMZKETO-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 133.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.48
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane?

The IUPAC name of 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane (CID 161321375) is 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane.

What is the SMILES notation for 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane?

The canonical SMILES for 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane is CSCCl.CSCN1CN(C(=O)c2ccc(C3=NOC(C)(c4cc(C)cc(Cl)c4)C3)cc2C)CC1=O.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)N4CNC(=O)C4)c(C)c3)=NO2)c1.

What is the InChIKey of 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane?

The InChIKey is VKENXGVNMZKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S.C22H22ClN3O3.C2H5ClS/c1-15-7-18(10-19(25)8-15)24(3)11-21(26-31-24)17-5-6-20(16(2)9-17)23(30)27-12-22(29)28(13-27)14-32-4;1-13-6-16(9-17(23)7-13)22(3)10-19(25-29-22)15-4-5-18(14(2)8-15)21(28)26-11-20(27)24-12-26;1-4-2-3/h5-10H,11-14H2,1-4H3;4-9H,10-12H2,1-3H3,(H,24,27);2H2,1H3.

What are the key properties of 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane?

1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane has a molecular weight of 980.48 g/mol, XLogP of 9.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]imidazolidin-4-one;1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-3-(methylsulfanylmethyl)imidazolidin-4-one;chloro(methylsulfanyl)methane is sourced from PubChem (CID 161321375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).