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

C18H16F3N3O4S2 — CID 164587595

IUPAC[4-(2-methoxy-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)ccn1
InChIInChI=1S/C18H16F3N3O4S2/c1-28-15-7-10(5-6-22-15)16-13(9-25)29-17(24-16)23-11-3-4-14(30(2,26)27)12(8-11)18(19,20)21/h3-8,25H,9H2,1-2H3,(H,23,24)
InChIKeyYPAJLLOEENUTGZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.87
Rot. Bonds6

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

[4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (PubChem CID 164587595) has the molecular formula C18H16F3N3O4S2 and a molecular weight of 459.47 g/mol. Its IUPAC name is [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
PubChem CID164587595
Molecular FormulaC18H16F3N3O4S2
Molecular Weight459.47 g/mol
Exact Mass459.05
IUPAC Name[4-(2-methoxy-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)ccn1
InChIInChI=1S/C18H16F3N3O4S2/c1-28-15-7-10(5-6-22-15)16-13(9-25)29-17(24-16)23-11-3-4-14(30(2,26)27)12(8-11)18(19,20)21/h3-8,25H,9H2,1-2H3,(H,23,24)
InChIKeyYPAJLLOEENUTGZ-UHFFFAOYSA-N
XLogP3.87
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (CID 164587595) is [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-(2-methoxy-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)ccn1.
What is the InChIKey of [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The InChIKey is YPAJLLOEENUTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S2/c1-28-15-7-10(5-6-22-15)16-13(9-25)29-17(24-16)23-11-3-4-14(30(2,26)27)12(8-11)18(19,20)21/h3-8,25H,9H2,1-2H3,(H,23,24).
What are the key properties of [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
[4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol has a molecular weight of 459.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 164587595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).