[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C29H21F3N4O3S — CID 2379520

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cccnc4Nc4cccc(C(F)(F)F)c4)cc3)sc2c1
InChIInChI=1S/C29H21F3N4O3S/c1-17-7-12-23-24(14-17)40-27(36-23)18-8-10-20(11-9-18)34-25(37)16-39-28(38)22-6-3-13-33-26(22)35-21-5-2-4-19(15-21)29(30,31)32/h2-15H,16H2,1H3,(H,33,35)(H,34,37)
InChIKeyYOLLBEMVJQFRAA-UHFFFAOYSA-N
MW562.57 g/mol
LogP7.22
Rot. Bonds7

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 2379520) has the molecular formula C29H21F3N4O3S and a molecular weight of 562.57 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID2379520
Molecular FormulaC29H21F3N4O3S
Molecular Weight562.57 g/mol
Exact Mass562.13
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cccnc4Nc4cccc(C(F)(F)F)c4)cc3)sc2c1
InChIInChI=1S/C29H21F3N4O3S/c1-17-7-12-23-24(14-17)40-27(36-23)18-8-10-20(11-9-18)34-25(37)16-39-28(38)22-6-3-13-33-26(22)35-21-5-2-4-19(15-21)29(30,31)32/h2-15H,16H2,1H3,(H,33,35)(H,34,37)
InChIKeyYOLLBEMVJQFRAA-UHFFFAOYSA-N
XLogP7.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 2379520) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cccnc4Nc4cccc(C(F)(F)F)c4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is YOLLBEMVJQFRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O3S/c1-17-7-12-23-24(14-17)40-27(36-23)18-8-10-20(11-9-18)34-25(37)16-39-28(38)22-6-3-13-33-26(22)35-21-5-2-4-19(15-21)29(30,31)32/h2-15H,16H2,1H3,(H,33,35)(H,34,37).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 562.57 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 2379520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).