(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C26H26N2O6S — CID 2277389

IUPAC(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1
InChIInChI=1S/C26H26N2O6S/c1-14-23(15(2)29)24(19-10-9-18(32-4)13-21(19)34-6)28-25(30)22(35-26(28)27-14)11-16-7-8-17(31-3)12-20(16)33-5/h7-13,24H,1-6H3/b22-11-/t24-/m0/s1
InChIKeyYNAPFAYMWGCFOZ-ZYDFGXJWSA-N
MW494.57 g/mol
LogP2.86
Rot. Bonds7

About (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 2277389) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID2277389
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1
InChIInChI=1S/C26H26N2O6S/c1-14-23(15(2)29)24(19-10-9-18(32-4)13-21(19)34-6)28-25(30)22(35-26(28)27-14)11-16-7-8-17(31-3)12-20(16)33-5/h7-13,24H,1-6H3/b22-11-/t24-/m0/s1
InChIKeyYNAPFAYMWGCFOZ-ZYDFGXJWSA-N
XLogP2.86
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2E)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5290748
(5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 129444504
(2Z,5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1239073
(2Z)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5348099
(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(4-methoxy-2,5-dimethylphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5350182
(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 2277350
methyl 4-[(Z)-[(5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
CID 2277440
(2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1252700
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286004
(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1349439
(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5350159
methyl (5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984819

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 2277389) is (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1.
What is the InChIKey of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is YNAPFAYMWGCFOZ-ZYDFGXJWSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-14-23(15(2)29)24(19-10-9-18(32-4)13-21(19)34-6)28-25(30)22(35-26(28)27-14)11-16-7-8-17(31-3)12-20(16)33-5/h7-13,24H,1-6H3/b22-11-/t24-/m0/s1.
What are the key properties of (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 494.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 2277389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).