(2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C36H34N4O3S — CID 124533917

IUPAC(2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccccc5)c4C)c(=O)n32)cc1
InChIInChI=1S/C36H34N4O3S/c1-21-12-17-30(22(2)18-21)38-34(41)32-24(4)37-36-40(33(32)26-13-15-29(43-6)16-14-26)35(42)31(44-36)20-27-19-23(3)39(25(27)5)28-10-8-7-9-11-28/h7-20,33H,1-6H3,(H,38,41)/b31-20-/t33-/m1/s1
InChIKeyPLEYRCKNYPSOGW-WXKAHTKJSA-N
MW602.76 g/mol
LogP5.91
Rot. Bonds6

About (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124533917) has the molecular formula C36H34N4O3S and a molecular weight of 602.76 g/mol. Its IUPAC name is (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID124533917
Molecular FormulaC36H34N4O3S
Molecular Weight602.76 g/mol
Exact Mass602.24
IUPAC Name(2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccccc5)c4C)c(=O)n32)cc1
InChIInChI=1S/C36H34N4O3S/c1-21-12-17-30(22(2)18-21)38-34(41)32-24(4)37-36-40(33(32)26-13-15-29(43-6)16-14-26)35(42)31(44-36)20-27-19-23(3)39(25(27)5)28-10-8-7-9-11-28/h7-20,33H,1-6H3,(H,38,41)/b31-20-/t33-/m1/s1
InChIKeyPLEYRCKNYPSOGW-WXKAHTKJSA-N
XLogP5.91
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126083877
propan-2-yl 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3975211
(2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21229297
(2E,5S)-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124533928
(5R)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 997600
(5R)-5-(4-methoxyphenyl)-7-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 11946968
4-[3-[(6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 4568553
(2Z,5R)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124602166
(2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124602167
(5R)-2-[(1,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 996406
(2E,5R)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126084731
(2E)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208408

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124533917) is (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)N=c3s/c(=C\c4cc(C)n(-c5ccccc5)c4C)c(=O)n32)cc1.
What is the InChIKey of (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PLEYRCKNYPSOGW-WXKAHTKJSA-N. The full InChI is InChI=1S/C36H34N4O3S/c1-21-12-17-30(22(2)18-21)38-34(41)32-24(4)37-36-40(33(32)26-13-15-29(43-6)16-14-26)35(42)31(44-36)20-27-19-23(3)39(25(27)5)28-10-8-7-9-11-28/h7-20,33H,1-6H3,(H,38,41)/b31-20-/t33-/m1/s1.
What are the key properties of (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 602.76 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-N-(2,4-dimethylphenyl)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124533917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).