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

C18H13N3OS2 — CID 3049371

IUPAC3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C18H13N3OS2/c1-12-7-9-14(10-8-12)21-16-15(24-18(21)23)17(22)20(11-19-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyZDFAAABYTWKXKD-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.28
Rot. Bonds2

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

3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3049371) has the molecular formula C18H13N3OS2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3049371
Molecular FormulaC18H13N3OS2
Molecular Weight351.46 g/mol
Exact Mass351.05
IUPAC Name3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C18H13N3OS2/c1-12-7-9-14(10-8-12)21-16-15(24-18(21)23)17(22)20(11-19-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyZDFAAABYTWKXKD-UHFFFAOYSA-N
XLogP4.28
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.28
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 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3049371) is 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)cnc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZDFAAABYTWKXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS2/c1-12-7-9-14(10-8-12)21-16-15(24-18(21)23)17(22)20(11-19-16)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 351.46 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3049371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).