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

C29H29ClN2O6S — CID 6005224

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

ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6005224) has the molecular formula C29H29ClN2O6S and a molecular weight of 569.08 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6005224
• Molecular Formula: C29H29ClN2O6S
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.14
• IUPAC Name: ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)C(c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C29H29ClN2O6S/c1-6-13-38-26-21(30)14-18(15-22(26)35-5)16-23-27(33)32-25(19-9-11-20(12-10-19)36-7-2)24(28(34)37-8-3)17(4)31-29(32)39-23/h6,9-12,14-16,25H,1,7-8,13H2,2-5H3/b23-16-
• InChIKey: MWVQAZCJDLVLHI-KQWNVCNZSA-N
• XLogP: 4.42
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6005224) is ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)C(c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is MWVQAZCJDLVLHI-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H29ClN2O6S/c1-6-13-38-26-21(30)14-18(15-22(26)35-5)16-23-27(33)32-25(19-9-11-20(12-10-19)36-7-2)24(28(34)37-8-3)17(4)31-29(32)39-23/h6,9-12,14-16,25H,1,7-8,13H2,2-5H3/b23-16-.

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

ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.08 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6005224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).