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

C26H25ClN2O5S — CID 6262260

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

ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6262260) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6262260
• Molecular Formula: C26H25ClN2O5S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.12
• IUPAC Name: ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C26H25ClN2O5S/c1-5-33-25(32)22-15(4)28-26-29(23(22)16-6-9-19(10-7-16)34-14(2)3)24(31)21(35-26)13-17-12-18(27)8-11-20(17)30/h6-14,23,30H,5H2,1-4H3/b21-13-
• InChIKey: VKYYINKLPBAFGQ-BKUYFWCQSA-N
• XLogP: 3.94
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6262260) is ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2C1c1ccc(OC(C)C)cc1.

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

The InChIKey is VKYYINKLPBAFGQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-5-33-25(32)22-15(4)28-26-29(23(22)16-6-9-19(10-7-16)34-14(2)3)24(31)21(35-26)13-17-12-18(27)8-11-20(17)30/h6-14,23,30H,5H2,1-4H3/b21-13-.

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

ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.02 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6262260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).