4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide

C18H12F2N4O3S2 — CID 2511556

IUPAC4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H12F2N4O3S2/c19-16(20)27-11-7-5-10(6-8-11)15(26)21-14(25)9-28-17-22-23-18-24(17)12-3-1-2-4-13(12)29-18/h1-8,16H,9H2,(H,21,25,26)
InChIKeySLVSALZHQYHYMX-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.59
Rot. Bonds6

About 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide

4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide (PubChem CID 2511556) has the molecular formula C18H12F2N4O3S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide
PubChem CID2511556
Molecular FormulaC18H12F2N4O3S2
Molecular Weight434.45 g/mol
Exact Mass434.03
IUPAC Name4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)NC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H12F2N4O3S2/c19-16(20)27-11-7-5-10(6-8-11)15(26)21-14(25)9-28-17-22-23-18-24(17)12-3-1-2-4-13(12)29-18/h1-8,16H,9H2,(H,21,25,26)
InChIKeySLVSALZHQYHYMX-UHFFFAOYSA-N
XLogP3.59
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide with MolForge

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
N-(4-{2-[5-(3-Methoxy-phenyl)-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl)-acetamide
CID 651911
N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2977544
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 2352185
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 1396368
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-{4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]phenoxy}benzamide
CID 4125570
N-(benzo[d]thiazol-2-yl)-2-((4-(4-fluorophenyl)-5-((2-(4-methoxyphenyl)acetamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5169787
N-(1-(6-fluorobenzo[d]thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)-4-methoxybenzamide
CID 29695829
Methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
CID 982883
N-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 985317
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}ethan-1-one
CID 1190045
N-((5-((2-(benzo[d]thiazol-2-ylamino)-2-oxoethyl)thio)-4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 3593387

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide (CID 2511556) is 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide is O=C(CSc1nnc2sc3ccccc3n12)NC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide?
The InChIKey is SLVSALZHQYHYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O3S2/c19-16(20)27-11-7-5-10(6-8-11)15(26)21-14(25)9-28-17-22-23-18-24(17)12-3-1-2-4-13(12)29-18/h1-8,16H,9H2,(H,21,25,26).
What are the key properties of 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide?
4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide has a molecular weight of 434.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide is sourced from PubChem (CID 2511556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).