2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C26H26FN5O5S4 — CID 99659052

IUPAC2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3c(sc(=S)n3C[C@@H]3CCCO3)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H26FN5O5S4/c27-17-5-7-18(8-6-17)32-24(34)22-23(31(26(38)40-22)14-19-2-1-13-37-19)30-25(32)39-15-21(33)29-12-11-16-3-9-20(10-4-16)41(28,35)36/h3-10,19H,1-2,11-15H2,(H,29,33)(H2,28,35,36)/t19-/m0/s1
InChIKeyJNXOTICDSDUWLH-IBGZPJMESA-N
MW635.79 g/mol
LogP3.39
Rot. Bonds10

About 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 99659052) has the molecular formula C26H26FN5O5S4 and a molecular weight of 635.79 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID99659052
Molecular FormulaC26H26FN5O5S4
Molecular Weight635.79 g/mol
Exact Mass635.08
IUPAC Name2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3c(sc(=S)n3C[C@@H]3CCCO3)c(=O)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H26FN5O5S4/c27-17-5-7-18(8-6-17)32-24(34)22-23(31(26(38)40-22)14-19-2-1-13-37-19)30-25(32)39-15-21(33)29-12-11-16-3-9-20(10-4-16)41(28,35)36/h3-10,19H,1-2,11-15H2,(H,29,33)(H2,28,35,36)/t19-/m0/s1
InChIKeyJNXOTICDSDUWLH-IBGZPJMESA-N
XLogP3.39
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 98351119
2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98350923
2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 26057009
2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 26057007
N-[2-(4-fluorophenyl)ethyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18099022
N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 3557047
2-(oxolan-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 60769664
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2155387
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112776452
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 3603376
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 51561653

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 99659052) is 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3c(sc(=S)n3C[C@@H]3CCCO3)c(=O)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is JNXOTICDSDUWLH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26FN5O5S4/c27-17-5-7-18(8-6-17)32-24(34)22-23(31(26(38)40-22)14-19-2-1-13-37-19)30-25(32)39-15-21(33)29-12-11-16-3-9-20(10-4-16)41(28,35)36/h3-10,19H,1-2,11-15H2,(H,29,33)(H2,28,35,36)/t19-/m0/s1.
What are the key properties of 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 635.79 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)-7-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 99659052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).