methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C27H24F3N3O3S2 — CID 156849292

IUPACmethyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(S(=O)c3ccccc3)cc2)c(CC(C)C)s1
InChIInChI=1S/C27H24F3N3O3S2/c1-16(2)13-22-23(17-9-11-20(12-10-17)38(35)19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)36-3)14-18(15-31-24)27(28,29)30/h4-12,14-16H,13H2,1-3H3,(H,31,32,33)
InChIKeyKFOPPMMPCTZCFU-UHFFFAOYSA-N
MW559.64 g/mol
LogP7.12
Rot. Bonds8

About methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 156849292) has the molecular formula C27H24F3N3O3S2 and a molecular weight of 559.64 g/mol. Its IUPAC name is methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID156849292
Molecular FormulaC27H24F3N3O3S2
Molecular Weight559.64 g/mol
Exact Mass559.12
IUPAC Namemethyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(S(=O)c3ccccc3)cc2)c(CC(C)C)s1
InChIInChI=1S/C27H24F3N3O3S2/c1-16(2)13-22-23(17-9-11-20(12-10-17)38(35)19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)36-3)14-18(15-31-24)27(28,29)30/h4-12,14-16H,13H2,1-3H3,(H,31,32,33)
InChIKeyKFOPPMMPCTZCFU-UHFFFAOYSA-N
XLogP7.12
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 156849292) is methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(S(=O)c3ccccc3)cc2)c(CC(C)C)s1.
What is the InChIKey of methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KFOPPMMPCTZCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S2/c1-16(2)13-22-23(17-9-11-20(12-10-17)38(35)19-7-5-4-6-8-19)32-26(37-22)33-24-21(25(34)36-3)14-18(15-31-24)27(28,29)30/h4-12,14-16H,13H2,1-3H3,(H,31,32,33).
What are the key properties of methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 559.64 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 156849292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).