benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H26Cl2N2O4S — CID 6120299

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

benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6120299) has the molecular formula C35H26Cl2N2O4S and a molecular weight of 641.58 g/mol. Its IUPAC name is benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6120299
• Molecular Formula: C35H26Cl2N2O4S
• Molecular Weight: 641.58 g/mol
• Exact Mass: 640.10
• IUPAC Name: benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N1
• InChI: InChI=1S/C35H26Cl2N2O4S/c1-22-31(34(41)43-21-24-10-6-3-7-11-24)32(25-13-16-28(17-14-25)42-20-23-8-4-2-5-9-23)39-33(40)30(44-35(39)38-22)18-26-12-15-27(36)19-29(26)37/h2-19,32H,20-21H2,1H3/b30-18-
• InChIKey: LROKDEXAOLLJKV-YKQZZPSBSA-N
• XLogP: 6.86
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6120299) is benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N1.

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

The InChIKey is LROKDEXAOLLJKV-YKQZZPSBSA-N. The full InChI is InChI=1S/C35H26Cl2N2O4S/c1-22-31(34(41)43-21-24-10-6-3-7-11-24)32(25-13-16-28(17-14-25)42-20-23-8-4-2-5-9-23)39-33(40)30(44-35(39)38-22)18-26-12-15-27(36)19-29(26)37/h2-19,32H,20-21H2,1H3/b30-18-.

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

benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.58 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6120299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).