3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one

C10H6F3NOS — CID 11075703

IUPAC3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C10H6F3NOS/c11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1-4H,5H2
InChIKeyNLHUDQAMKLHHSW-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.97
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one

3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one (PubChem CID 11075703) has the molecular formula C10H6F3NOS and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one
PubChem CID11075703
Molecular FormulaC10H6F3NOS
Molecular Weight245.22 g/mol
Exact Mass245.01
IUPAC Name3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C10H6F3NOS/c11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1-4H,5H2
InChIKeyNLHUDQAMKLHHSW-UHFFFAOYSA-N
XLogP2.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one (CID 11075703) is 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one is O=C(Cc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one?
The InChIKey is NLHUDQAMKLHHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NOS/c11-10(12,13)8(15)5-9-14-6-3-1-2-4-7(6)16-9/h1-4H,5H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one?
3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one has a molecular weight of 245.22 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 11075703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).