ethyl (2Z,5S)-2-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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 126038648) has the molecular formula C31H31BrN2O10S and a molecular weight of 703.56 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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	126038648
Molecular Formula	C31H31BrN2O10S
Molecular Weight	703.56 g/mol
Exact Mass	702.09
IUPAC Name	ethyl (2Z,5S)-2-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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	CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChI	InChI=1S/C31H31BrN2O10S/c1-7-41-23-11-18(9-10-21(23)43-15-26(36)40-6)28-27(30(38)42-8-2)16(3)33-31-34(28)29(37)25(45-31)13-19-12-22(39-5)24(14-20(19)32)44-17(4)35/h9-14,28H,7-8,15H2,1-6H3/b25-13-/t28-/m0/s1
InChIKey	LQVPTNKLIFZBNT-KZHNULSXSA-N
XLogP	3.45
TPSA	140.95 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-2-bromo-5-methoxyphenyl)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-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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 126038648) is ethyl (2Z,5S)-2-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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 CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC(C)=O)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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 LQVPTNKLIFZBNT-KZHNULSXSA-N. The full InChI is InChI=1S/C31H31BrN2O10S/c1-7-41-23-11-18(9-10-21(23)43-15-26(36)40-6)28-27(30(38)42-8-2)16(3)33-31-34(28)29(37)25(45-31)13-19-12-22(39-5)24(14-20(19)32)44-17(4)35/h9-14,28H,7-8,15H2,1-6H3/b25-13-/t28-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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 703.56 g/mol, XLogP of 3.45, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-acetyloxy-2-bromo-5-methoxyphenyl)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 126038648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).