1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

C19H26F3NO3S — CID 24747525

IUPAC1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C19H26F3NO3S/c1-3-4-5-6-7-8-11-23-17(12-14(2)24)16-13-15(19(20,21)22)9-10-18(16)27(23,25)26/h9-10,13,17H,3-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyOHADQTKDZDQGCY-KRWDZBQOSA-N
MW405.48 g/mol
LogP5.09
Rot. Bonds9

About 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 24747525) has the molecular formula C19H26F3NO3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID24747525
Molecular FormulaC19H26F3NO3S
Molecular Weight405.48 g/mol
Exact Mass405.16
IUPAC Name1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C19H26F3NO3S/c1-3-4-5-6-7-8-11-23-17(12-14(2)24)16-13-15(19(20,21)22)9-10-18(16)27(23,25)26/h9-10,13,17H,3-8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyOHADQTKDZDQGCY-KRWDZBQOSA-N
XLogP5.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 24747525) is 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is CCCCCCCCN1[C@@H](CC(C)=O)c2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is OHADQTKDZDQGCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26F3NO3S/c1-3-4-5-6-7-8-11-23-17(12-14(2)24)16-13-15(19(20,21)22)9-10-18(16)27(23,25)26/h9-10,13,17H,3-8,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 405.48 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 24747525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).