3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C15H11N3OS3 — CID 4562061

IUPAC3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2cccs2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C15H11N3OS3/c19-14-11-13(16-12(17-14)10-7-4-8-21-10)18(15(20)22-11)9-5-2-1-3-6-9/h1-8,12,16H,(H,17,19)
InChIKeyRWOVYKGCCMDWEU-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.18
Rot. Bonds2

About 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 4562061) has the molecular formula C15H11N3OS3 and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID4562061
Molecular FormulaC15H11N3OS3
Molecular Weight345.47 g/mol
Exact Mass345.01
IUPAC Name3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=C1NC(c2cccs2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C15H11N3OS3/c19-14-11-13(16-12(17-14)10-7-4-8-21-10)18(15(20)22-11)9-5-2-1-3-6-9/h1-8,12,16H,(H,17,19)
InChIKeyRWOVYKGCCMDWEU-UHFFFAOYSA-N
XLogP4.18
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 4562061) is 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=C1NC(c2cccs2)Nc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RWOVYKGCCMDWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS3/c19-14-11-13(16-12(17-14)10-7-4-8-21-10)18(15(20)22-11)9-5-2-1-3-6-9/h1-8,12,16H,(H,17,19).
What are the key properties of 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 345.47 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 4562061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).