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

C28H28N2O7S — CID 6111088

IUPAC2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-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)n2C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H28N2O7S/c1-5-35-27(34)24-17(4)29-28-30(25(24)19-8-12-21(13-9-19)37-16(2)3)26(33)22(38-28)14-18-6-10-20(11-7-18)36-15-23(31)32/h6-14,16,25H,5,15H2,1-4H3,(H,31,32)/b22-14-
InChIKeyCXGODKZKOKXDJR-HMAPJEAMSA-N
MW536.61 g/mol
LogP3.05
Rot. Bonds9

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

2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6111088) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID6111088
Molecular FormulaC28H28N2O7S
Molecular Weight536.61 g/mol
Exact Mass536.16
IUPAC Name2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-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)n2C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H28N2O7S/c1-5-35-27(34)24-17(4)29-28-30(25(24)19-8-12-21(13-9-19)37-16(2)3)26(33)22(38-28)14-18-6-10-20(11-7-18)36-15-23(31)32/h6-14,16,25H,5,15H2,1-4H3,(H,31,32)/b22-14-
InChIKeyCXGODKZKOKXDJR-HMAPJEAMSA-N
XLogP3.05
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[4-[[6-ethoxycarbonyl-7-methyl-5-[4-(methylthio)phenyl]-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 4302116
allyl 6-[4-(2-furoyloxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2909142
2-[4-[(Z)-[5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 5777336
methyl 6-[4-(furan-2-carbonyloxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3146497
{3-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid
CID 5888837
{4-[(6-(ethoxycarbonyl)-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid
CID 19578626
2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 2878586
2-[4-[[5-(4-chlorophenyl)-7-methyl-3-oxo-6-[oxo(propan-2-yloxy)methyl]-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 3266419
Ethyl (2E)-2-(4-(acetyloxy)benzylidene)-5-(2-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 5727424
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871670
ethyl 5-(3-methoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2893538
2-methoxyethyl 6-[4-(2-furoyloxy)phenyl]-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2909378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 6111088) is 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-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)n2C1c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is CXGODKZKOKXDJR-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-5-35-27(34)24-17(4)29-28-30(25(24)19-8-12-21(13-9-19)37-16(2)3)26(33)22(38-28)14-18-6-10-20(11-7-18)36-15-23(31)32/h6-14,16,25H,5,15H2,1-4H3,(H,31,32)/b22-14-.
What are the key properties of 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 536.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6111088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).