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

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

ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98120929) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98120929
Molecular Formula	C29H30N2O8S
Molecular Weight	566.63 g/mol
Exact Mass	566.17
IUPAC Name	ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChI	InChI=1S/C29H30N2O8S/c1-7-37-23-13-18(9-11-21(23)39-17(4)32)14-24-27(33)31-26(19-10-12-20(35-5)22(15-19)36-6)25(28(34)38-8-2)16(3)30-29(31)40-24/h9-15,26H,7-8H2,1-6H3/b24-14-/t26-/m0/s1
InChIKey	JGUHZBJRSZMGOQ-QARYAGPDSA-N
XLogP	3.14
TPSA	114.65 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98120929) is ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is JGUHZBJRSZMGOQ-QARYAGPDSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-7-37-23-13-18(9-11-21(23)39-17(4)32)14-24-27(33)31-26(19-10-12-20(35-5)22(15-19)36-6)25(28(34)38-8-2)16(3)30-29(31)40-24/h9-15,26H,7-8H2,1-6H3/b24-14-/t26-/m0/s1.

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

ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98120929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).