6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione

C28H22N2O3S — CID 71952693

IUPAC6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione
SMILESCc1c(Cc2ccccc2)c(=O)nc2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n12
InChIInChI=1S/C28H22N2O3S/c1-19-24(16-20-8-4-2-5-9-20)26(31)29-28-30(19)27(32)25(34-28)17-21-12-14-23(15-13-21)33-18-22-10-6-3-7-11-22/h2-15,17H,16,18H2,1H3
InChIKeyQTVOCPIRWPMMPF-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.14
Rot. Bonds6

About 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione

6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione (PubChem CID 71952693) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione.

Molecular Properties

Compound Name6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione
PubChem CID71952693
Molecular FormulaC28H22N2O3S
Molecular Weight466.56 g/mol
Exact Mass466.14
IUPAC Name6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione
SMILESCc1c(Cc2ccccc2)c(=O)nc2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n12
InChIInChI=1S/C28H22N2O3S/c1-19-24(16-20-8-4-2-5-9-20)26(31)29-28-30(19)27(32)25(34-28)17-21-12-14-23(15-13-21)33-18-22-10-6-3-7-11-22/h2-15,17H,16,18H2,1H3
InChIKeyQTVOCPIRWPMMPF-UHFFFAOYSA-N
XLogP4.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z)-6-benzyl-5-methyl-2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione
CID 44804404
6-[(4-methylphenyl)methyl]-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3820581
(2Z)-6-benzyl-2-[(2-fluorophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione
CID 44804416
6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 4102155
(5Z)-2-(4-ethoxyphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6125138
(5Z)-2-methyl-5-[(3-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256152
2-(4-bromophenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908471
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2869406
5-[(4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908509
(2Z)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2252436
2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3792512
2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4264144

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione?
The IUPAC name of 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione (CID 71952693) is 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione.
What is the SMILES notation for 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione?
The canonical SMILES for 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione is Cc1c(Cc2ccccc2)c(=O)nc2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n12.
What is the InChIKey of 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione?
The InChIKey is QTVOCPIRWPMMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-19-24(16-20-8-4-2-5-9-20)26(31)29-28-30(19)27(32)25(34-28)17-21-12-14-23(15-13-21)33-18-22-10-6-3-7-11-22/h2-15,17H,16,18H2,1H3.
What are the key properties of 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione?
6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione has a molecular weight of 466.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-methyl-2-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]pyrimidine-3,7-dione is sourced from PubChem (CID 71952693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).