methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H32N2O4S — CID 126044011

About methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044011) has the molecular formula C37H32N2O4S and a molecular weight of 600.74 g/mol. Its IUPAC name is methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044011
• Molecular Formula: C37H32N2O4S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.21
• IUPAC Name: methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C37H32N2O4S/c1-4-12-27-21-24(19-20-31(27)43-23-28-17-11-16-25-13-9-10-18-29(25)28)22-32-35(40)39-34(26-14-7-6-8-15-26)33(36(41)42-3)30(5-2)38-37(39)44-32/h4,6-11,13-22,34H,1,5,12,23H2,2-3H3/b32-22-/t34-/m1/s1
• InChIKey: SWOJLFCRQIGKJG-VILXJFMTSA-N
• XLogP: 6.26
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044011) is methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1cccc2ccccc12.

What is the InChIKey of methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SWOJLFCRQIGKJG-VILXJFMTSA-N. The full InChI is InChI=1S/C37H32N2O4S/c1-4-12-27-21-24(19-20-31(27)43-23-28-17-11-16-25-13-9-10-18-29(25)28)22-32-35(40)39-34(26-14-7-6-8-15-26)33(36(41)42-3)30(5-2)38-37(39)44-32/h4,6-11,13-22,34H,1,5,12,23H2,2-3H3/b32-22-/t34-/m1/s1.

What are the key properties of methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 600.74 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).