propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H27ClN2O5S — CID 3940308

About propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3940308) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3940308
• Molecular Formula: C29H27ClN2O5S
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.13
• IUPAC Name: propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(Cl)cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC
• InChI: InChI=1S/C29H27ClN2O5S/c1-6-13-36-26-21(30)14-19(15-22(26)35-7-2)16-23-27(33)32-25(20-11-9-8-10-12-20)24(28(34)37-17(3)4)18(5)31-29(32)38-23/h1,8-12,14-17,25H,7,13H2,2-5H3
• InChIKey: XSRFDFOVQKDCEL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	4.25
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 propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3940308) is propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(Cl)cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC.

What is the InChIKey of propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XSRFDFOVQKDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5S/c1-6-13-36-26-21(30)14-19(15-22(26)35-7-2)16-23-27(33)32-25(20-11-9-8-10-12-20)24(28(34)37-17(3)4)18(5)31-29(32)38-23/h1,8-12,14-17,25H,7,13H2,2-5H3.

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

propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 551.06 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3940308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).