N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide

C19H11F3N4OS2 — CID 155805718

IUPACN-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1sc(=S)n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H11F3N4OS2/c20-19(21,22)17(27)25-15-13-16(24-14(23-15)11-7-3-1-4-8-11)26(18(28)29-13)12-9-5-2-6-10-12/h1-10H,(H,23,24,25,27)
InChIKeyDMBZSFDFBSWWDK-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.38
Rot. Bonds3

About N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide

N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide (PubChem CID 155805718) has the molecular formula C19H11F3N4OS2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide
PubChem CID155805718
Molecular FormulaC19H11F3N4OS2
Molecular Weight432.45 g/mol
Exact Mass432.03
IUPAC NameN-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1sc(=S)n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H11F3N4OS2/c20-19(21,22)17(27)25-15-13-16(24-14(23-15)11-7-3-1-4-8-11)26(18(28)29-13)12-9-5-2-6-10-12/h1-10H,(H,23,24,25,27)
InChIKeyDMBZSFDFBSWWDK-UHFFFAOYSA-N
XLogP5.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-5-(4-chlorophenyl)-3-phenyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 155810499
2-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
CID 10068668
5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135439745
5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46503149
N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
5-[2-(4-chlorophenyl)ethenyl]-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135535599
2,2,2-trifluoro-N-[4-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]phenyl]acetamide
CID 141146312
3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741641
N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135468402
2,2,2-trifluoro-N-(7-oxo-1,3-diphenyl-1,2,4-benzotriazin-6-yl)acetamide
CID 86291550
N-[2-[(1-benzoyl-4-phenylimidazol-2-yl)amino]phenyl]-2,2,2-trifluoroacetamide
CID 35138236
2,2,2-trifluoro-N-[2-(3-morpholin-4-ylphenyl)-4-phenyl-1,3-thiazol-5-yl]acetamide
CID 89261147

Frequently Asked Questions

What is the IUPAC name of N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide (CID 155805718) is N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide is O=C(Nc1nc(-c2ccccc2)nc2c1sc(=S)n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide?
The InChIKey is DMBZSFDFBSWWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4OS2/c20-19(21,22)17(27)25-15-13-16(24-14(23-15)11-7-3-1-4-8-11)26(18(28)29-13)12-9-5-2-6-10-12/h1-10H,(H,23,24,25,27).
What are the key properties of N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide?
N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide has a molecular weight of 432.45 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-diphenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 155805718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).