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

C17H13ClF3N3O3S2 — CID 164587747

IUPAC[4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2nc(-c3ccnc(Cl)c3)c(CO)s2)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O3S2/c1-29(26,27)13-3-2-10(7-11(13)17(19,20)21)23-16-24-15(12(8-25)28-16)9-4-5-22-14(18)6-9/h2-7,25H,8H2,1H3,(H,23,24)
InChIKeyFLVQTLGPNVAJKX-UHFFFAOYSA-N
MW463.89 g/mol
LogP4.52
Rot. Bonds5

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

[4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (PubChem CID 164587747) has the molecular formula C17H13ClF3N3O3S2 and a molecular weight of 463.89 g/mol. Its IUPAC name is [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
PubChem CID164587747
Molecular FormulaC17H13ClF3N3O3S2
Molecular Weight463.89 g/mol
Exact Mass463.00
IUPAC Name[4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2nc(-c3ccnc(Cl)c3)c(CO)s2)cc1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O3S2/c1-29(26,27)13-3-2-10(7-11(13)17(19,20)21)23-16-24-15(12(8-25)28-16)9-4-5-22-14(18)6-9/h2-7,25H,8H2,1H3,(H,23,24)
InChIKeyFLVQTLGPNVAJKX-UHFFFAOYSA-N
XLogP4.52
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (CID 164587747) is [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol is CS(=O)(=O)c1ccc(Nc2nc(-c3ccnc(Cl)c3)c(CO)s2)cc1C(F)(F)F.
What is the InChIKey of [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The InChIKey is FLVQTLGPNVAJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3S2/c1-29(26,27)13-3-2-10(7-11(13)17(19,20)21)23-16-24-15(12(8-25)28-16)9-4-5-22-14(18)6-9/h2-7,25H,8H2,1H3,(H,23,24).
What are the key properties of [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
[4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol has a molecular weight of 463.89 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 164587747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).