methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C22H16N4O3S3 — CID 2383581

IUPACmethyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C22H16N4O3S3/c1-29-20(28)14-11-17(13-7-3-2-4-8-13)31-19(14)23-18(27)12-30-21-24-25-22-26(21)15-9-5-6-10-16(15)32-22/h2-11H,12H2,1H3,(H,23,27)
InChIKeyCFTOHZQTSYFUPM-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.19
Rot. Bonds6

About methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2383581) has the molecular formula C22H16N4O3S3 and a molecular weight of 480.60 g/mol. Its IUPAC name is methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2383581
Molecular FormulaC22H16N4O3S3
Molecular Weight480.60 g/mol
Exact Mass480.04
IUPAC Namemethyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C22H16N4O3S3/c1-29-20(28)14-11-17(13-7-3-2-4-8-13)31-19(14)23-18(27)12-30-21-24-25-22-26(21)15-9-5-6-10-16(15)32-22/h2-11H,12H2,1H3,(H,23,27)
InChIKeyCFTOHZQTSYFUPM-UHFFFAOYSA-N
XLogP5.19
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 4-(4-fluorophenyl)-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2241355
Ethyl 2-(2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2241366
Ethyl 4-[1,1'-biphenyl]-4-yl-2-{[([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 2356484
Ethyl 4,5-dimethyl-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2201127
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
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1304415
Ethyl 2-(3-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1306746
Methyl 2-[[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 1761533
2-{2-[5-(Benzothiazol-2-ylthiomethyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]ace tylamino}benzoic acid
CID 1870247
potassium 2-{[({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 1870248
Ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2114425
Ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2139596

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2383581) is methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is CFTOHZQTSYFUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S3/c1-29-20(28)14-11-17(13-7-3-2-4-8-13)31-19(14)23-18(27)12-30-21-24-25-22-26(21)15-9-5-6-10-16(15)32-22/h2-11H,12H2,1H3,(H,23,27).
What are the key properties of methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 480.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).