[4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate

C30H24ClN3O5S — CID 129444084

About [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate

[4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 129444084) has the molecular formula C30H24ClN3O5S and a molecular weight of 574.06 g/mol. Its IUPAC name is [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate
• PubChem CID: 129444084
• Molecular Formula: C30H24ClN3O5S
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.11
• IUPAC Name: [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate
• SMILES: COc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OC(C)=O
• InChI: InChI=1S/C30H24ClN3O5S/c1-17-26(28(36)33-22-7-5-4-6-8-22)27(20-10-12-21(31)13-11-20)34-29(37)25(40-30(34)32-17)16-19-9-14-23(39-18(2)35)24(15-19)38-3/h4-16,27H,1-3H3,(H,33,36)/t27-/m0/s1
• InChIKey: RGCOIMMJDZKREY-MHZLTWQESA-N
• XLogP: 4.46
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate?

The IUPAC name of [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate (CID 129444084) is [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate.

What is the SMILES notation for [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate?

The canonical SMILES for [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OC(C)=O.

What is the InChIKey of [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate?

The InChIKey is RGCOIMMJDZKREY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H24ClN3O5S/c1-17-26(28(36)33-22-7-5-4-6-8-22)27(20-10-12-21(31)13-11-20)34-29(37)25(40-30(34)32-17)16-19-9-14-23(39-18(2)35)24(15-19)38-3/h4-16,27H,1-3H3,(H,33,36)/t27-/m0/s1.

What are the key properties of [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate?

[4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 574.06 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 129444084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).