2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide

C22H18N4O2S3 — CID 25327503

IUPAC2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3Sc3ccccc3)cnc21
InChIInChI=1S/C22H18N4O2S3/c1-2-12-26-20-19(31-22(26)29)21(28)25(14-23-20)13-18(27)24-16-10-6-7-11-17(16)30-15-8-4-3-5-9-15/h2-11,14H,1,12-13H2,(H,24,27)
InChIKeyHZFGQXBLGKLWMO-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.96
Rot. Bonds7

About 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide

2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 25327503) has the molecular formula C22H18N4O2S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID25327503
Molecular FormulaC22H18N4O2S3
Molecular Weight466.61 g/mol
Exact Mass466.06
IUPAC Name2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3Sc3ccccc3)cnc21
InChIInChI=1S/C22H18N4O2S3/c1-2-12-26-20-19(31-22(26)29)21(28)25(14-23-20)13-18(27)24-16-10-6-7-11-17(16)30-15-8-4-3-5-9-15/h2-11,14H,1,12-13H2,(H,24,27)
InChIKeyHZFGQXBLGKLWMO-UHFFFAOYSA-N
XLogP4.96
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide (CID 25327503) is 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide is C=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3Sc3ccccc3)cnc21.
What is the InChIKey of 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is HZFGQXBLGKLWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S3/c1-2-12-26-20-19(31-22(26)29)21(28)25(14-23-20)13-18(27)24-16-10-6-7-11-17(16)30-15-8-4-3-5-9-15/h2-11,14H,1,12-13H2,(H,24,27).
What are the key properties of 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide?
2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 466.61 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 25327503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).