6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C21H19N3OS2 — CID 5108813

IUPAC6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H19N3OS2/c1-13-9-10-14(2)16(11-13)12-23-15(3)22-19-18(20(23)25)27-21(26)24(19)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3
InChIKeyLRHGNGIZUOPKBZ-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.95
Rot. Bonds3

About 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5108813) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID5108813
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1
InChIInChI=1S/C21H19N3OS2/c1-13-9-10-14(2)16(11-13)12-23-15(3)22-19-18(20(23)25)27-21(26)24(19)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3
InChIKeyLRHGNGIZUOPKBZ-UHFFFAOYSA-N
XLogP4.95
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5108813) is 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C)c(Cn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1.
What is the InChIKey of 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LRHGNGIZUOPKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-13-9-10-14(2)16(11-13)12-23-15(3)22-19-18(20(23)25)27-21(26)24(19)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3.
What are the key properties of 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 393.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5108813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).