ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H32N2O3S2 — CID 126001378

IUPACethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C33H32N2O3S2/c1-6-38-31(37)27-28(22-10-8-7-9-11-22)34-32-35(29(27)23-14-18-25(39-5)19-15-23)30(36)26(40-32)20-21-12-16-24(17-13-21)33(2,3)4/h7-20,29H,6H2,1-5H3/b26-20-/t29-/m1/s1
InChIKeyIMJCZLFGIXQDEP-HRLSHZPLSA-N
MW568.76 g/mol
LogP5.95
Rot. Bonds6

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

ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001378) has the molecular formula C33H32N2O3S2 and a molecular weight of 568.76 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126001378
Molecular FormulaC33H32N2O3S2
Molecular Weight568.76 g/mol
Exact Mass568.19
IUPAC Nameethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C33H32N2O3S2/c1-6-38-31(37)27-28(22-10-8-7-9-11-22)34-32-35(29(27)23-14-18-25(39-5)19-15-23)30(36)26(40-32)20-21-12-16-24(17-13-21)33(2,3)4/h7-20,29H,6H2,1-5H3/b26-20-/t29-/m1/s1
InChIKeyIMJCZLFGIXQDEP-HRLSHZPLSA-N
XLogP5.95
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557441
ethyl (2Z,5R)-2-[(4-fluorophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007799
ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557412
ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003656
ethyl (2E,5S)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646946
ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445119
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 (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126158040
ethyl (2Z,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557366
ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004583
ethyl (2E,5S)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126068834
ethyl (2E,5S)-2-[(2-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004639

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001378) is ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IMJCZLFGIXQDEP-HRLSHZPLSA-N. The full InChI is InChI=1S/C33H32N2O3S2/c1-6-38-31(37)27-28(22-10-8-7-9-11-22)34-32-35(29(27)23-14-18-25(39-5)19-15-23)30(36)26(40-32)20-21-12-16-24(17-13-21)33(2,3)4/h7-20,29H,6H2,1-5H3/b26-20-/t29-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.76 g/mol, XLogP of 5.95, 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-tert-butylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126001378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).