1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one

C17H12F3NOS — CID 69041679

IUPAC1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2ncsc2c1
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)13-4-1-11(2-5-13)7-14(22)8-12-3-6-15-16(9-12)23-10-21-15/h1-6,9-10H,7-8H2
InChIKeyULYDQMVXBDNSJH-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.67
Rot. Bonds4

About 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one

1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 69041679) has the molecular formula C17H12F3NOS and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID69041679
Molecular FormulaC17H12F3NOS
Molecular Weight335.35 g/mol
Exact Mass335.06
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2ncsc2c1
InChIInChI=1S/C17H12F3NOS/c18-17(19,20)13-4-1-11(2-5-13)7-14(22)8-12-3-6-15-16(9-12)23-10-21-15/h1-6,9-10H,7-8H2
InChIKeyULYDQMVXBDNSJH-UHFFFAOYSA-N
XLogP4.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one (CID 69041679) is 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1ccc(C(F)(F)F)cc1)Cc1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is ULYDQMVXBDNSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NOS/c18-17(19,20)13-4-1-11(2-5-13)7-14(22)8-12-3-6-15-16(9-12)23-10-21-15/h1-6,9-10H,7-8H2.
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one?
1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 335.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 69041679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).