[4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol

C19H18F3N3O5S2 — CID 164587603

IUPAC[4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
SMILESCOc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)sc2CO)cc(OC)n1
InChIInChI=1S/C19H18F3N3O5S2/c1-29-15-6-10(7-16(24-15)30-2)17-13(9-26)31-18(25-17)23-11-4-5-14(32(3,27)28)12(8-11)19(20,21)22/h4-8,26H,9H2,1-3H3,(H,23,25)
InChIKeyOPVKKQSHLOLBOD-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.88
Rot. Bonds7

About [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol

[4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (PubChem CID 164587603) has the molecular formula C19H18F3N3O5S2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
PubChem CID164587603
Molecular FormulaC19H18F3N3O5S2
Molecular Weight489.50 g/mol
Exact Mass489.06
IUPAC Name[4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
SMILESCOc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)sc2CO)cc(OC)n1
InChIInChI=1S/C19H18F3N3O5S2/c1-29-15-6-10(7-16(24-15)30-2)17-13(9-26)31-18(25-17)23-11-4-5-14(32(3,27)28)12(8-11)19(20,21)22/h4-8,26H,9H2,1-3H3,(H,23,25)
InChIKeyOPVKKQSHLOLBOD-UHFFFAOYSA-N
XLogP3.88
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (CID 164587603) is [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol is COc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)sc2CO)cc(OC)n1.
What is the InChIKey of [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The InChIKey is OPVKKQSHLOLBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S2/c1-29-15-6-10(7-16(24-15)30-2)17-13(9-26)31-18(25-17)23-11-4-5-14(32(3,27)28)12(8-11)19(20,21)22/h4-8,26H,9H2,1-3H3,(H,23,25).
What are the key properties of [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
[4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol has a molecular weight of 489.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 164587603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).