ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056717) has the molecular formula C33H36N2O9S and a molecular weight of 636.72 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126056717
Molecular Formula	C33H36N2O9S
Molecular Weight	636.72 g/mol
Exact Mass	636.21
IUPAC Name	ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC
InChI	InChI=1S/C33H36N2O9S/c1-8-11-22-14-20(15-25(39-5)30(22)41-7)16-26-31(37)35-29(28(32(38)43-10-3)19(4)34-33(35)45-26)21-12-13-23(24(17-21)42-9-2)44-18-27(36)40-6/h8,12-17,29H,1,9-11,18H2,2-7H3/b26-16-/t29-/m0/s1
InChIKey	UDTLGMRFVYBHDF-SFKHYTNKSA-N
XLogP	3.49
TPSA	123.88 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	13
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056717) is ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC.

What is the InChIKey of ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UDTLGMRFVYBHDF-SFKHYTNKSA-N. The full InChI is InChI=1S/C33H36N2O9S/c1-8-11-22-14-20(15-25(39-5)30(22)41-7)16-26-31(37)35-29(28(32(38)43-10-3)19(4)34-33(35)45-26)21-12-13-23(24(17-21)42-9-2)44-18-27(36)40-6/h8,12-17,29H,1,9-11,18H2,2-7H3/b26-16-/t29-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 636.72 g/mol, XLogP of 3.49, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).