(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C25H25N3O3S — CID 40843900

IUPAC(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1
InChIInChI=1S/C25H25N3O3S/c1-15-22(16(2)29)23(18-8-10-19(11-9-18)27(3)4)28-24(30)21(32-25(28)26-15)14-17-6-12-20(31-5)13-7-17/h6-14,23H,1-5H3/b21-14+/t23-/m1/s1
InChIKeyCSGUJPYGJDSPOZ-XOYGFPHKSA-N
MW447.56 g/mol
LogP2.90
Rot. Bonds5

About (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 40843900) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID40843900
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1
InChIInChI=1S/C25H25N3O3S/c1-15-22(16(2)29)23(18-8-10-19(11-9-18)27(3)4)28-24(30)21(32-25(28)26-15)14-17-6-12-20(31-5)13-7-17/h6-14,23H,1-5H3/b21-14+/t23-/m1/s1
InChIKeyCSGUJPYGJDSPOZ-XOYGFPHKSA-N
XLogP2.90
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one with MolForge

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Related Compounds

ethyl (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5339852
(5R)-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 129442662
methyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6347458
ethyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258917
(2E)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5290765
(2Z)-6-acetyl-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 6052884
6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(2-hydroxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 3371512
methyl (2Z,5S)-2-[(4-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248965
(5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 129444977
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 982436
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341629
ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126160062

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 40843900) is (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1.
What is the InChIKey of (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is CSGUJPYGJDSPOZ-XOYGFPHKSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15-22(16(2)29)23(18-8-10-19(11-9-18)27(3)4)28-24(30)21(32-25(28)26-15)14-17-6-12-20(31-5)13-7-17/h6-14,23H,1-5H3/b21-14+/t23-/m1/s1.
What are the key properties of (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 447.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 40843900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).