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

C30H29ClN2O6S — CID 98451319

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

ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98451319) has the molecular formula C30H29ClN2O6S and a molecular weight of 581.09 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98451319
• Molecular Formula: C30H29ClN2O6S
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.14
• IUPAC Name: ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C30H29ClN2O6S/c1-7-13-38-27-21(31)14-19(15-23(27)36-6)16-24-28(34)33-26(20-11-9-10-12-22(20)39-17(3)4)25(29(35)37-8-2)18(5)32-30(33)40-24/h1,9-12,14-17,26H,8,13H2,2-6H3/b24-16-/t26-/m0/s1
• InChIKey: MVHJVOAHOTZEGM-SJJVXOANSA-N
• XLogP: 4.26
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98451319) is ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is MVHJVOAHOTZEGM-SJJVXOANSA-N. The full InChI is InChI=1S/C30H29ClN2O6S/c1-7-13-38-27-21(31)14-19(15-23(27)36-6)16-24-28(34)33-26(20-11-9-10-12-22(20)39-17(3)4)25(29(35)37-8-2)18(5)32-30(33)40-24/h1,9-12,14-17,26H,8,13H2,2-6H3/b24-16-/t26-/m0/s1.

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

ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 581.09 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98451319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).