2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H17F3N4O3S3 — CID 135443901

IUPAC2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nc32)cc1
InChIInChI=1S/C22H17F3N4O3S3/c1-2-32-15-8-6-14(7-9-15)29-18-17(35-21(29)33)19(31)28-20(27-18)34-11-16(30)26-13-5-3-4-12(10-13)22(23,24)25/h3-10H,2,11H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyXBMWAGKVVLEJRN-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.65
Rot. Bonds7

About 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135443901) has the molecular formula C22H17F3N4O3S3 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135443901
Molecular FormulaC22H17F3N4O3S3
Molecular Weight538.60 g/mol
Exact Mass538.04
IUPAC Name2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nc32)cc1
InChIInChI=1S/C22H17F3N4O3S3/c1-2-32-15-8-6-14(7-9-15)29-18-17(35-21(29)33)19(31)28-20(27-18)34-11-16(30)26-13-5-3-4-12(10-13)22(23,24)25/h3-10H,2,11H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyXBMWAGKVVLEJRN-UHFFFAOYSA-N
XLogP5.65
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-{[4-hydroxy-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135419163
N-(4-ethoxyphenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2155116
2-[[4-(4-Ethoxyphenyl)-4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl]thio]-N-(2-methylphenyl)acetamide
CID 2437246
2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]thio}-N-(4-methoxyphenyl)acetamide
CID 3236493
{[3-(4-Ethoxyphenyl)-7-oxo-6-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 3489342
2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(m-tolyl)acetamide
CID 4535213
N-(2,5-Dimethoxyphenyl)-2-{[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}acetamide
CID 45488840
N-(4-ethoxyphenyl)-2-((1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135447326
Ethyl {[3-(4-ethoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 135464881
2-{[3-(4-ethoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}-N,N-dipropylacetamide
CID 135472741
5-[(3,3-dimethyl-2-oxobutyl)thio]-3-(4-ethoxyphenyl)-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 135472767
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403580

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135443901) is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4cccc(C(F)(F)F)c4)nc32)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XBMWAGKVVLEJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S3/c1-2-32-15-8-6-14(7-9-15)29-18-17(35-21(29)33)19(31)28-20(27-18)34-11-16(30)26-13-5-3-4-12(10-13)22(23,24)25/h3-10H,2,11H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 538.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135443901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).