2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

C28H28N2O9S — CID 19578626

IUPAC2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H28N2O9S/c1-6-38-27(34)23-15(2)29-28-30(24(23)17-12-19(35-3)25(37-5)20(13-17)36-4)26(33)21(40-28)11-16-7-9-18(10-8-16)39-14-22(31)32/h7-13,24H,6,14H2,1-5H3,(H,31,32)/b21-11+
InChIKeyKQIAHMAJIDFFKJ-SRZZPIQSSA-N
MW568.60 g/mol
LogP2.29
Rot. Bonds10

About 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 19578626) has the molecular formula C28H28N2O9S and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID19578626
Molecular FormulaC28H28N2O9S
Molecular Weight568.60 g/mol
Exact Mass568.15
IUPAC Name2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C28H28N2O9S/c1-6-38-27(34)23-15(2)29-28-30(24(23)17-12-19(35-3)25(37-5)20(13-17)36-4)26(33)21(40-28)11-16-7-9-18(10-8-16)39-14-22(31)32/h7-13,24H,6,14H2,1-5H3,(H,31,32)/b21-11+
InChIKeyKQIAHMAJIDFFKJ-SRZZPIQSSA-N
XLogP2.29
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 19578626) is 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is KQIAHMAJIDFFKJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C28H28N2O9S/c1-6-38-27(34)23-15(2)29-28-30(24(23)17-12-19(35-3)25(37-5)20(13-17)36-4)26(33)21(40-28)11-16-7-9-18(10-8-16)39-14-22(31)32/h7-13,24H,6,14H2,1-5H3,(H,31,32)/b21-11+.
What are the key properties of 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 568.60 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 19578626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).