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

C25H22N2O6S — CID 5345460

IUPAC2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-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)n2C1c1ccccc1
InChIInChI=1S/C25H22N2O6S/c1-3-32-24(31)21-15(2)26-25-27(22(21)17-7-5-4-6-8-17)23(30)19(34-25)13-16-9-11-18(12-10-16)33-14-20(28)29/h4-13,22H,3,14H2,1-2H3,(H,28,29)/b19-13-
InChIKeyABZIABJDEAKCRJ-UYRXBGFRSA-N
MW478.53 g/mol
LogP2.26
Rot. Bonds7

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

2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 5345460) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-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-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenoxy]acetic acid
PubChem CID5345460
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-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)n2C1c1ccccc1
InChIInChI=1S/C25H22N2O6S/c1-3-32-24(31)21-15(2)26-25-27(22(21)17-7-5-4-6-8-17)23(30)19(34-25)13-16-9-11-18(12-10-16)33-14-20(28)29/h4-13,22H,3,14H2,1-2H3,(H,28,29)/b19-13-
InChIKeyABZIABJDEAKCRJ-UYRXBGFRSA-N
XLogP2.26
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-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
methyl 2-(3-furylmethylene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5293803
{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
(E)-ethyl 2-(furan-2-ylmethylene)-5-(3-methoxyphenyl)-7-methyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16411562
{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 5-(3-methoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2893538

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-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-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenoxy]acetic acid (CID 5345460) is 2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-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-phenyl-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-phenyl-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)n2C1c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is ABZIABJDEAKCRJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-3-32-24(31)21-15(2)26-25-27(22(21)17-7-5-4-6-8-17)23(30)19(34-25)13-16-9-11-18(12-10-16)33-14-20(28)29/h4-13,22H,3,14H2,1-2H3,(H,28,29)/b19-13-.
What are the key properties of 2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenoxy]acetic acid?
2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 478.53 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 5345460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).