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

C26H24N2O6S — CID 2277440

IUPACmethyl 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
SMILESCOC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)cc1
InChIInChI=1S/C26H24N2O6S/c1-14-22(15(2)29)23(19-11-10-18(32-3)13-20(19)33-4)28-24(30)21(35-26(28)27-14)12-16-6-8-17(9-7-16)25(31)34-5/h6-13,23H,1-5H3/b21-12-/t23-/m0/s1
InChIKeyVRNKTGGICZTDCK-JUTHHCEFSA-N
MW492.55 g/mol
LogP2.63
Rot. Bonds6

About 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

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 (PubChem CID 2277440) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID2277440
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)cc1
InChIInChI=1S/C26H24N2O6S/c1-14-22(15(2)29)23(19-11-10-18(32-3)13-20(19)33-4)28-24(30)21(35-26(28)27-14)12-16-6-8-17(9-7-16)25(31)34-5/h6-13,23H,1-5H3/b21-12-/t23-/m0/s1
InChIKeyVRNKTGGICZTDCK-JUTHHCEFSA-N
XLogP2.63
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
(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)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5350159
ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6107780
ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441798
ethyl (2Z,5S)-5-(2,4-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2260726
(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
(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,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-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5348099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)cc1.
What is the InChIKey of 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?
The InChIKey is VRNKTGGICZTDCK-JUTHHCEFSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-14-22(15(2)29)23(19-11-10-18(32-3)13-20(19)33-4)28-24(30)21(35-26(28)27-14)12-16-6-8-17(9-7-16)25(31)34-5/h6-13,23H,1-5H3/b21-12-/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2277440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).