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

C32H26Cl2N2O7S — CID 3112444

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3112444) has the molecular formula C32H26Cl2N2O7S and a molecular weight of 653.54 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3112444
• Molecular Formula: C32H26Cl2N2O7S
• Molecular Weight: 653.54 g/mol
• Exact Mass: 652.08
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H26Cl2N2O7S/c1-4-40-31(38)28-17(2)35-32-36(29(28)19-7-10-24-26(13-19)43-16-42-24)30(37)27(44-32)12-18-5-9-23(25(11-18)39-3)41-15-20-6-8-21(33)14-22(20)34/h5-14,29H,4,15-16H2,1-3H3
• InChIKey: UHHGGIGONLZVGR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.54
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3112444) is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is UHHGGIGONLZVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2N2O7S/c1-4-40-31(38)28-17(2)35-32-36(29(28)19-7-10-24-26(13-19)43-16-42-24)30(37)27(44-32)12-18-5-9-23(25(11-18)39-3)41-15-20-6-8-21(33)14-22(20)34/h5-14,29H,4,15-16H2,1-3H3.

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 653.54 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3112444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).