2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

C33H31N3O7S — CID 129443795

IUPAC2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(C)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)O
InChIInChI=1S/C33H31N3O7S/c1-5-42-26-15-21(12-14-24(26)43-18-28(37)38)16-27-32(40)36-30(22-13-11-19(2)25(17-22)41-4)29(20(3)34-33(36)44-27)31(39)35-23-9-7-6-8-10-23/h6-17,30H,5,18H2,1-4H3,(H,35,39)(H,37,38)/t30-/m1/s1
InChIKeyPSQQNWOPXYQNIX-SSEXGKCCSA-N
MW613.69 g/mol
LogP4.05
Rot. Bonds10

About 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 129443795) has the molecular formula C33H31N3O7S and a molecular weight of 613.69 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID129443795
Molecular FormulaC33H31N3O7S
Molecular Weight613.69 g/mol
Exact Mass613.19
IUPAC Name2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(C)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)O
InChIInChI=1S/C33H31N3O7S/c1-5-42-26-15-21(12-14-24(26)43-18-28(37)38)16-27-32(40)36-30(22-13-11-19(2)25(17-22)41-4)29(20(3)34-33(36)44-27)31(39)35-23-9-7-6-8-10-23/h6-17,30H,5,18H2,1-4H3,(H,35,39)(H,37,38)/t30-/m1/s1
InChIKeyPSQQNWOPXYQNIX-SSEXGKCCSA-N
XLogP4.05
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126038099
2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126029013
(2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1026738
(2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1026734
2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 4175970
(5S)-5-(4-ethoxyphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1018390
(2E,5R)-5-(4-chlorophenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126163936
ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1009706
(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126156935
(5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129444916
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046757
(2E,5S)-5-(4-methoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126090433

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 129443795) is 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(C)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is PSQQNWOPXYQNIX-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H31N3O7S/c1-5-42-26-15-21(12-14-24(26)43-18-28(37)38)16-27-32(40)36-30(22-13-11-19(2)25(17-22)41-4)29(20(3)34-33(36)44-27)31(39)35-23-9-7-6-8-10-23/h6-17,30H,5,18H2,1-4H3,(H,35,39)(H,37,38)/t30-/m1/s1.
What are the key properties of 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 613.69 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 129443795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).