2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol

C18H13F3N2OS — CID 165054201

IUPAC2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCNc3cccc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C18H13F3N2OS/c1-11-23-17-15(24)8-12(9-16(17)25-11)4-3-7-22-14-6-2-5-13(10-14)18(19,20)21/h2,5-6,8-10,22,24H,7H2,1H3
InChIKeyINYFIWCZQCNTQN-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.79
Rot. Bonds2

About 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol

2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol (PubChem CID 165054201) has the molecular formula C18H13F3N2OS and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol
PubChem CID165054201
Molecular FormulaC18H13F3N2OS
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESCc1nc2c(O)cc(C#CCNc3cccc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C18H13F3N2OS/c1-11-23-17-15(24)8-12(9-16(17)25-11)4-3-7-22-14-6-2-5-13(10-14)18(19,20)21/h2,5-6,8-10,22,24H,7H2,1H3
InChIKeyINYFIWCZQCNTQN-UHFFFAOYSA-N
XLogP4.79
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol (CID 165054201) is 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol is Cc1nc2c(O)cc(C#CCNc3cccc(C(F)(F)F)c3)cc2s1.
What is the InChIKey of 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol?
The InChIKey is INYFIWCZQCNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2OS/c1-11-23-17-15(24)8-12(9-16(17)25-11)4-3-7-22-14-6-2-5-13(10-14)18(19,20)21/h2,5-6,8-10,22,24H,7H2,1H3.
What are the key properties of 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol?
2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol has a molecular weight of 362.38 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[3-(trifluoromethyl)anilino]prop-1-ynyl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 165054201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).