ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31ClN2O7S — CID 21207994

About ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207994) has the molecular formula C34H31ClN2O7S and a molecular weight of 647.15 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207994
• Molecular Formula: C34H31ClN2O7S
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.15
• IUPAC Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C34H31ClN2O7S/c1-4-6-24-30(33(39)41-5-2)31(22-10-14-26-28(17-22)44-19-43-26)37-32(38)29(45-34(37)36-24)16-21-9-13-25(27(15-21)40-3)42-18-20-7-11-23(35)12-8-20/h7-17,31H,4-6,18-19H2,1-3H3/b29-16-
• InChIKey: MVGPGNLONOYAOL-MWLSYYOVSA-N
• XLogP: 5.55
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207994) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MVGPGNLONOYAOL-MWLSYYOVSA-N. The full InChI is InChI=1S/C34H31ClN2O7S/c1-4-6-24-30(33(39)41-5-2)31(22-10-14-26-28(17-22)44-19-43-26)37-32(38)29(45-34(37)36-24)16-21-9-13-25(27(15-21)40-3)42-18-20-7-11-23(35)12-8-20/h7-17,31H,4-6,18-19H2,1-3H3/b29-16-.

What are the key properties of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.15 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).