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

C28H24N2O4S — CID 5290734

IUPAC(2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccccc1C1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21
InChIInChI=1S/C28H24N2O4S/c1-16-25(17(2)31)26(21-11-7-8-12-22(21)33-3)30-27(32)24(35-28(30)29-16)15-18-13-14-23(34-4)20-10-6-5-9-19(18)20/h5-15,26H,1-4H3/b24-15+
InChIKeyCYTCYAFMFFPTSB-BUVRLJJBSA-N
MW484.58 g/mol
LogP3.99
Rot. Bonds5

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

(2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 5290734) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID5290734
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name(2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccccc1C1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21
InChIInChI=1S/C28H24N2O4S/c1-16-25(17(2)31)26(21-11-7-8-12-22(21)33-3)30-27(32)24(35-28(30)29-16)15-18-13-14-23(34-4)20-10-6-5-9-19(18)20/h5-15,26H,1-4H3/b24-15+
InChIKeyCYTCYAFMFFPTSB-BUVRLJJBSA-N
XLogP3.99
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-(pyridin-1-ium-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5071123
(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
2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126022589
2-methoxyethyl (2E,5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126022591
(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
ethyl (2Z,5S)-5-(2-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289940
(2Z,5R)-6-acetyl-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1239047
(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
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103124
ethyl (2Z)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19577966
ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213949
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 5290734) is (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccccc1C1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n21.
What is the InChIKey of (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is CYTCYAFMFFPTSB-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-16-25(17(2)31)26(21-11-7-8-12-22(21)33-3)30-27(32)24(35-28(30)29-16)15-18-13-14-23(34-4)20-10-6-5-9-19(18)20/h5-15,26H,1-4H3/b24-15+.
What are the key properties of (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 484.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-acetyl-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 5290734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).