ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H24N2O4S — CID 2720827

IUPACethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C29H24N2O4S/c1-3-35-28(33)24-25(20-10-6-4-7-11-20)30-29-31(26(24)21-12-8-5-9-13-21)27(32)23(36-29)18-19-14-16-22(34-2)17-15-19/h4-18,26H,3H2,1-2H3/b23-18-/t26-/m1/s1
InChIKeyQMGHGNMXOKRTTA-ARYJOXFRSA-N
MW496.59 g/mol
LogP3.94
Rot. Bonds6

About ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2720827) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2720827
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Nameethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C29H24N2O4S/c1-3-35-28(33)24-25(20-10-6-4-7-11-20)30-29-31(26(24)21-12-8-5-9-13-21)27(32)23(36-29)18-19-14-16-22(34-2)17-15-19/h4-18,26H,3H2,1-2H3/b23-18-/t26-/m1/s1
InChIKeyQMGHGNMXOKRTTA-ARYJOXFRSA-N
XLogP3.94
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207545
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557220
ethyl (2Z,5R)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557079
ethyl (2Z,5S)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557291
ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021322
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207439
ethyl (2E,5R)-2-[[4-(2-methylpropoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126029388
2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 7000233
ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533793
ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004772
ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126000826
ethyl (2Z,5R)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557222

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2720827) is ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QMGHGNMXOKRTTA-ARYJOXFRSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-3-35-28(33)24-25(20-10-6-4-7-11-20)30-29-31(26(24)21-12-8-5-9-13-21)27(32)23(36-29)18-19-14-16-22(34-2)17-15-19/h4-18,26H,3H2,1-2H3/b23-18-/t26-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2720827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).