propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29ClN2O5S — CID 126025115

About propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126025115) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126025115
• Molecular Formula: C28H29ClN2O5S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.15
• IUPAC Name: propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4OC(C)C)c(=O)n32)c1
• InChI: InChI=1S/C28H29ClN2O5S/c1-15(2)35-22-11-10-20(29)12-19(22)14-23-26(32)31-25(18-8-7-9-21(13-18)34-6)24(27(33)36-16(3)4)17(5)30-28(31)37-23/h7-16,25H,1-6H3/b23-14-/t25-/m0/s1
• InChIKey: MNSYTJQRMFSUJZ-PNZYDNNZSA-N
• XLogP: 4.64
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126025115) is propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4OC(C)C)c(=O)n32)c1.

What is the InChIKey of propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MNSYTJQRMFSUJZ-PNZYDNNZSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-15(2)35-22-11-10-20(29)12-19(22)14-23-26(32)31-25(18-8-7-9-21(13-18)34-6)24(27(33)36-16(3)4)17(5)30-28(31)37-23/h7-16,25H,1-6H3/b23-14-/t25-/m0/s1.

What are the key properties of propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126025115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).