ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 984851) has the molecular formula C28H25N3O6S and a molecular weight of 531.59 g/mol. Its IUPAC name is ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	984851
Molecular Formula	C28H25N3O6S
Molecular Weight	531.59 g/mol
Exact Mass	531.15
IUPAC Name	ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1
InChI	InChI=1S/C28H25N3O6S/c1-5-30-20-10-8-7-9-19(20)22(25(30)33)24-26(34)31-23(17-11-13-18(14-12-17)37-16(4)32)21(27(35)36-6-2)15(3)29-28(31)38-24/h7-14,23H,5-6H2,1-4H3/t23-/m0/s1
InChIKey	XTLDZEMCTOFNAI-QHCPKHFHSA-N
XLogP	2.46
TPSA	107.27 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 984851) is ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1.

What is the InChIKey of ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XTLDZEMCTOFNAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25N3O6S/c1-5-30-20-10-8-7-9-19(20)22(25(30)33)24-26(34)31-23(17-11-13-18(14-12-17)37-16(4)32)21(27(35)36-6-2)15(3)29-28(31)38-24/h7-14,23H,5-6H2,1-4H3/t23-/m0/s1.

What are the key properties of ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 531.59 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-acetyloxyphenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 984851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).