methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26Cl2N2O5S — CID 124544848

About methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124544848) has the molecular formula C31H26Cl2N2O5S and a molecular weight of 609.53 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124544848
• Molecular Formula: C31H26Cl2N2O5S
• Molecular Weight: 609.53 g/mol
• Exact Mass: 608.09
• IUPAC Name: methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H26Cl2N2O5S/c1-4-39-25-14-19(10-13-24(25)40-17-21-11-12-22(32)16-23(21)33)15-26-29(36)35-28(20-8-6-5-7-9-20)27(30(37)38-3)18(2)34-31(35)41-26/h5-16,28H,4,17H2,1-3H3/b26-15-/t28-/m0/s1
• InChIKey: YJHFNLLVBNWFOQ-ZJTZAHLKSA-N
• XLogP: 5.69
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.53
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124544848) is methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is YJHFNLLVBNWFOQ-ZJTZAHLKSA-N. The full InChI is InChI=1S/C31H26Cl2N2O5S/c1-4-39-25-14-19(10-13-24(25)40-17-21-11-12-22(32)16-23(21)33)15-26-29(36)35-28(20-8-6-5-7-9-20)27(30(37)38-3)18(2)34-31(35)41-26/h5-16,28H,4,17H2,1-3H3/b26-15-/t28-/m0/s1.

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

methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 609.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124544848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).