methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate

C32H30ClNO5S — CID 58355974

About methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate

methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate (PubChem CID 58355974) has the molecular formula C32H30ClNO5S and a molecular weight of 576.11 g/mol. Its IUPAC name is methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate
• PubChem CID: 58355974
• Molecular Formula: C32H30ClNO5S
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.15
• IUPAC Name: methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C)cc3CN3C(=O)O[C@H](c4ccc(Cl)s4)[C@@H]3C)c2)c(C)c1
• InChI: InChI=1S/C32H30ClNO5S/c1-18-6-9-25(23(14-18)17-34-20(3)30(39-32(34)36)28-12-13-29(33)40-28)26-16-21(8-11-27(26)37-4)24-10-7-22(15-19(24)2)31(35)38-5/h6-16,20,30H,17H2,1-5H3/t20-,30-/m0/s1
• InChIKey: KGIGOOLRNPAWRO-WRGVRERRSA-N
• XLogP: 8.23
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

The IUPAC name of methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate (CID 58355974) is methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

The canonical SMILES for methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C)cc3CN3C(=O)O[C@H](c4ccc(Cl)s4)[C@@H]3C)c2)c(C)c1.

What is the InChIKey of methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

The InChIKey is KGIGOOLRNPAWRO-WRGVRERRSA-N. The full InChI is InChI=1S/C32H30ClNO5S/c1-18-6-9-25(23(14-18)17-34-20(3)30(39-32(34)36)28-12-13-29(33)40-28)26-16-21(8-11-27(26)37-4)24-10-7-22(15-19(24)2)31(35)38-5/h6-16,20,30H,17H2,1-5H3/t20-,30-/m0/s1.

What are the key properties of methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate has a molecular weight of 576.11 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-[[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-4-methoxyphenyl]-3-methylbenzoate is sourced from PubChem (CID 58355974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).