methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N2O7S — CID 1003596

About methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1003596) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1003596
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C28H28N2O7S/c1-15(2)37-20-9-7-18(14-21(20)33-4)25-24(27(32)34-5)16(3)29-28-30(25)26(31)23(38-28)13-17-6-8-19-22(12-17)36-11-10-35-19/h6-9,12-15,25H,10-11H2,1-5H3/t25-/m0/s1
• InChIKey: DQDZHQJKBZKJMZ-VWLOTQADSA-N
• XLogP: 2.98
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1003596) is methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DQDZHQJKBZKJMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-15(2)37-20-9-7-18(14-21(20)33-4)25-24(27(32)34-5)16(3)29-28-30(25)26(31)23(38-28)13-17-6-8-19-22(12-17)36-11-10-35-19/h6-9,12-15,25H,10-11H2,1-5H3/t25-/m0/s1.

What are the key properties of methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1003596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).