ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31ClN2O6S — CID 98081743

About ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98081743) has the molecular formula C34H31ClN2O6S and a molecular weight of 631.15 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98081743
• Molecular Formula: C34H31ClN2O6S
• Molecular Weight: 631.15 g/mol
• Exact Mass: 630.16
• IUPAC Name: ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(CCC)N=3)cc1OC
• InChI: InChI=1S/C34H31ClN2O6S/c1-6-11-24-29(33(39)42-8-3)30(28-22-13-10-9-12-21(22)14-15-25(28)40-4)37-32(38)27(44-34(37)36-24)19-20-17-23(35)31(43-16-7-2)26(18-20)41-5/h2,9-10,12-15,17-19,30H,6,8,11,16H2,1,3-5H3/b27-19+/t30-/m1/s1
• InChIKey: ALKCLIPUFSFGOU-CFEDROAVSA-N
• XLogP: 5.41
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.15
LogP ≤ 5	5.41
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,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98081743) is ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(CCC)N=3)cc1OC.

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

The InChIKey is ALKCLIPUFSFGOU-CFEDROAVSA-N. The full InChI is InChI=1S/C34H31ClN2O6S/c1-6-11-24-29(33(39)42-8-3)30(28-22-13-10-9-12-21(22)14-15-25(28)40-4)37-32(38)27(44-34(37)36-24)19-20-17-23(35)31(43-16-7-2)26(18-20)41-5/h2,9-10,12-15,17-19,30H,6,8,11,16H2,1,3-5H3/b27-19+/t30-/m1/s1.

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

ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 631.15 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98081743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).