ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33ClN2O6S — CID 4242690

About ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4242690) has the molecular formula C30H33ClN2O6S and a molecular weight of 585.12 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4242690
• Molecular Formula: C30H33ClN2O6S
• Molecular Weight: 585.12 g/mol
• Exact Mass: 584.17
• IUPAC Name: ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3OC(C)C)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C30H33ClN2O6S/c1-8-37-29(35)26-18(6)32-30-33(27(26)19-9-11-23(39-17(4)5)24(14-19)36-7)28(34)25(40-30)15-20-13-21(31)10-12-22(20)38-16(2)3/h9-17,27H,8H2,1-7H3
• InChIKey: XIEDKTHYKDSHTR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.12
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4242690) is ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3OC(C)C)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XIEDKTHYKDSHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O6S/c1-8-37-29(35)26-18(6)32-30-33(27(26)19-9-11-23(39-17(4)5)24(14-19)36-7)28(34)25(40-30)15-20-13-21(31)10-12-22(20)38-16(2)3/h9-17,27H,8H2,1-7H3.

What are the key properties of ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.12 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4242690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).