ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H28N2O3S — CID 126003079

IUPACethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C31H28N2O3S/c1-4-36-30(35)26-27(23-13-9-6-10-14-23)32-31-33(28(26)24-17-15-22(16-18-24)20(2)3)29(34)25(37-31)19-21-11-7-5-8-12-21/h5-20,28H,4H2,1-3H3/b25-19-/t28-/m1/s1
InChIKeyPEZFDIAVAZYOCK-YMWOEAMWSA-N
MW508.64 g/mol
LogP5.06
Rot. Bonds6

About ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003079) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126003079
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Nameethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C31H28N2O3S/c1-4-36-30(35)26-27(23-13-9-6-10-14-23)32-31-33(28(26)24-17-15-22(16-18-24)20(2)3)29(34)25(37-31)19-21-11-7-5-8-12-21/h5-20,28H,4H2,1-3H3/b25-19-/t28-/m1/s1
InChIKeyPEZFDIAVAZYOCK-YMWOEAMWSA-N
XLogP5.06
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207604
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,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126162320
ethyl (2Z,5S)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004686
ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126008802
ethyl (2Z,5S)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557271
4-[[4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 124602876
ethyl (2Z,5S)-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001547
ethyl (2E)-2-(1H-indol-3-ylmethylidene)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21169474
2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126022088
ethyl (5R)-5-(4-chlorophenyl)-2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441696

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003079) is ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PEZFDIAVAZYOCK-YMWOEAMWSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-4-36-30(35)26-27(23-13-9-6-10-14-23)32-31-33(28(26)24-17-15-22(16-18-24)20(2)3)29(34)25(37-31)19-21-11-7-5-8-12-21/h5-20,28H,4H2,1-3H3/b25-19-/t28-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-benzylidene-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).