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

C19H17N3O2S2 — CID 3260141

IUPAC5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
InChIInChI=1S/C19H17N3O2S2/c1-2-24-14-10-8-12(9-11-14)16-20-17-15(18(23)21-16)26-19(25)22(17)13-6-4-3-5-7-13/h3-11,16,20H,2H2,1H3,(H,21,23)
InChIKeyIAQKSXRFJKPYOR-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.52
Rot. Bonds4

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

5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 3260141) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID3260141
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
InChIInChI=1S/C19H17N3O2S2/c1-2-24-14-10-8-12(9-11-14)16-20-17-15(18(23)21-16)26-19(25)22(17)13-6-4-3-5-7-13/h3-11,16,20H,2H2,1H3,(H,21,23)
InChIKeyIAQKSXRFJKPYOR-UHFFFAOYSA-N
XLogP4.52
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.52
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 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 3260141) is 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCOc1ccc(C2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IAQKSXRFJKPYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-2-24-14-10-8-12(9-11-14)16-20-17-15(18(23)21-16)26-19(25)22(17)13-6-4-3-5-7-13/h3-11,16,20H,2H2,1H3,(H,21,23).
What are the key properties of 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 383.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3260141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).