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

C11H7N3OS3 — CID 3004397

IUPAC3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(=S)[nH]c2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C11H7N3OS3/c15-9-7-8(12-10(16)13-9)14(11(17)18-7)6-4-2-1-3-5-6/h1-5H,(H2,12,13,15,16)
InChIKeyVNBOMQWABBZKEZ-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.17
Rot. Bonds1

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

3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3004397) has the molecular formula C11H7N3OS3 and a molecular weight of 293.40 g/mol. Its IUPAC name is 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3004397
Molecular FormulaC11H7N3OS3
Molecular Weight293.40 g/mol
Exact Mass292.98
IUPAC Name3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(=S)[nH]c2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C11H7N3OS3/c15-9-7-8(12-10(16)13-9)14(11(17)18-7)6-4-2-1-3-5-6/h1-5H,(H2,12,13,15,16)
InChIKeyVNBOMQWABBZKEZ-UHFFFAOYSA-N
XLogP3.17
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-((4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolyl)carbonyl)-
CID 866378
1-Acetyl-3-phenyl-2-thiourea
CID 853886
3-phenyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 135408962
6-methyl-1-phenyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3239037
3-phenyl-2-thioxo-6-(trifluoromethyl)-2,3-dihydro-4(1H)-pyrimidinone
CID 1480541
6-amino-1-phenyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 1164574
4-amino-3-(2-fluorophenyl)-N-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 4693323
6-Hydroxy-2-mercapto-3-phenyl-3H-pyrimidin-4-one
CID 779428
2,6-Dihydroxy-9-phenyl-8-purinethiol
CID 3743575
4-amino-N-methyl-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 705086
1-phenyl-4-thioxo-1,3,4,5,6,7-hexahydro-2H-cyclopenta[d]pyrimidin-2-one
CID 893043
9-Phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one
CID 3830630

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3004397) is 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(=S)[nH]c2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VNBOMQWABBZKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3OS3/c15-9-7-8(12-10(16)13-9)14(11(17)18-7)6-4-2-1-3-5-6/h1-5H,(H2,12,13,15,16).
What are the key properties of 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 293.40 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3004397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).