4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid

About 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid

4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid (PubChem CID 25132992) has the molecular formula C28H24N2O9S and a molecular weight of 564.57 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name	4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid
PubChem CID	25132992
Molecular Formula	C28H24N2O9S
Molecular Weight	564.57 g/mol
Exact Mass	564.12
IUPAC Name	4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)n2C1c1ccc(C(=O)O)cc1
InChI	InChI=1S/C28H24N2O9S/c1-5-37-27(36)23-14(2)29-28-30(24(23)18-7-9-19(10-8-18)26(34)35)25(33)22(40-28)13-17-6-11-20(38-15(3)31)21(12-17)39-16(4)32/h6-13,24H,5H2,1-4H3,(H,34,35)/b22-13-
InChIKey	RHBMCBQDIOWRHZ-XKZIYDEJSA-N
XLogP	2.35
TPSA	150.56 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
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 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid?

The IUPAC name of 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid (CID 25132992) is 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid.

What is the SMILES notation for 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid?

The canonical SMILES for 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)n2C1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid?

The InChIKey is RHBMCBQDIOWRHZ-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H24N2O9S/c1-5-37-27(36)23-14(2)29-28-30(24(23)18-7-9-19(10-8-18)26(34)35)25(33)22(40-28)13-17-6-11-20(38-15(3)31)21(12-17)39-16(4)32/h6-13,24H,5H2,1-4H3,(H,34,35)/b22-13-.

What are the key properties of 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid?

4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid has a molecular weight of 564.57 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(3,4-diacetyloxyphenyl)methylidene]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 25132992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).