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

C18H13N3OS3 — CID 3003121

IUPAC6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C18H13N3OS3/c1-11-7-5-6-10-13(11)21-16(22)14-15(19-17(21)23)20(18(24)25-14)12-8-3-2-4-9-12/h2-10H,1H3,(H,19,23)
InChIKeySDJMPEPQGRAEME-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.94
Rot. Bonds2

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

6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3003121) has the molecular formula C18H13N3OS3 and a molecular weight of 383.52 g/mol. Its IUPAC name is 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3003121
Molecular FormulaC18H13N3OS3
Molecular Weight383.52 g/mol
Exact Mass383.02
IUPAC Name6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C18H13N3OS3/c1-11-7-5-6-10-13(11)21-16(22)14-15(19-17(21)23)20(18(24)25-14)12-8-3-2-4-9-12/h2-10H,1H3,(H,19,23)
InChIKeySDJMPEPQGRAEME-UHFFFAOYSA-N
XLogP4.94
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
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-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3003121) is 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(=S)[nH]c2c(sc(=S)n2-c2ccccc2)c1=O.
What is the InChIKey of 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SDJMPEPQGRAEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS3/c1-11-7-5-6-10-13(11)21-16(22)14-15(19-17(21)23)20(18(24)25-14)12-8-3-2-4-9-12/h2-10H,1H3,(H,19,23).
What are the key properties of 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 383.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3003121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).