ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C17H12F3N3O3S — CID 167224581

IUPACethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)nc3)sc2c1
InChIInChI=1S/C17H12F3N3O3S/c1-2-26-15(25)9-3-5-11-12(7-9)27-16(22-11)23-14(24)10-4-6-13(21-8-10)17(18,19)20/h3-8H,2H2,1H3,(H,22,23,24)
InChIKeyDNVYSLFTJDASMT-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.14
Rot. Bonds4

About ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 167224581) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID167224581
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Nameethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)nc3)sc2c1
InChIInChI=1S/C17H12F3N3O3S/c1-2-26-15(25)9-3-5-11-12(7-9)27-16(22-11)23-14(24)10-4-6-13(21-8-10)17(18,19)20/h3-8H,2H2,1H3,(H,22,23,24)
InChIKeyDNVYSLFTJDASMT-UHFFFAOYSA-N
XLogP4.14
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 167224581) is ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)nc3)sc2c1.
What is the InChIKey of ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is DNVYSLFTJDASMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-2-26-15(25)9-3-5-11-12(7-9)27-16(22-11)23-14(24)10-4-6-13(21-8-10)17(18,19)20/h3-8H,2H2,1H3,(H,22,23,24).
What are the key properties of ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 167224581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).