ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H22BrClN2O5S — CID 6300962

About ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6300962) has the molecular formula C27H22BrClN2O5S and a molecular weight of 601.91 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6300962
• Molecular Formula: C27H22BrClN2O5S
• Molecular Weight: 601.91 g/mol
• Exact Mass: 600.01
• IUPAC Name: ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(/C=c2\sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC
• InChI: InChI=1S/C27H22BrClN2O5S/c1-5-11-36-24-16(12-17(28)14-20(24)34-4)13-21-25(32)31-23(18-9-7-8-10-19(18)29)22(26(33)35-6-2)15(3)30-27(31)37-21/h1,7-10,12-14,23H,6,11H2,2-4H3/b21-13-
• InChIKey: UYGRJNLLJMKKOO-BKUYFWCQSA-N
• XLogP: 4.23
• 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	601.91
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6300962) is ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(/C=c2\sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC.

What is the InChIKey of ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UYGRJNLLJMKKOO-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H22BrClN2O5S/c1-5-11-36-24-16(12-17(28)14-20(24)34-4)13-21-25(32)31-23(18-9-7-8-10-19(18)29)22(26(33)35-6-2)15(3)30-27(31)37-21/h1,7-10,12-14,23H,6,11H2,2-4H3/b21-13-.

What are the key properties of ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 601.91 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6300962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).