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

C18H13N3OS3 — CID 3003125

IUPAC3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(=S)[nH]c32)c1
InChIInChI=1S/C18H13N3OS3/c1-11-6-5-9-13(10-11)20-15-14(25-18(20)24)16(22)21(17(23)19-15)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,23)
InChIKeyHPPKBUFJAAFXKH-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.94
Rot. Bonds2

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

3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3003125) has the molecular formula C18H13N3OS3 and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3003125
Molecular FormulaC18H13N3OS3
Molecular Weight383.52 g/mol
Exact Mass383.02
IUPAC Name3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(=S)[nH]c32)c1
InChIInChI=1S/C18H13N3OS3/c1-11-6-5-9-13(10-11)20-15-14(25-18(20)24)16(22)21(17(23)19-15)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,23)
InChIKeyHPPKBUFJAAFXKH-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 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3003125) is 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1cccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(=S)[nH]c32)c1.
What is the InChIKey of 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HPPKBUFJAAFXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS3/c1-11-6-5-9-13(10-11)20-15-14(25-18(20)24)16(22)21(17(23)19-15)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,23).
What are the key properties of 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(3-methylphenyl)-6-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 3-(3-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3003125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).