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

C18H16F3NO3S — CID 24747397

IUPAC1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16F3NO3S/c1-12(23)9-16-15-10-14(18(19,20)21)7-8-17(15)26(24,25)22(16)11-13-5-3-2-4-6-13/h2-8,10,16H,9,11H2,1H3/t16-/m0/s1
InChIKeyZMOQOKBVEGKBMH-INIZCTEOSA-N
MW383.39 g/mol
LogP3.93
Rot. Bonds4

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

1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 24747397) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID24747397
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16F3NO3S/c1-12(23)9-16-15-10-14(18(19,20)21)7-8-17(15)26(24,25)22(16)11-13-5-3-2-4-6-13/h2-8,10,16H,9,11H2,1H3/t16-/m0/s1
InChIKeyZMOQOKBVEGKBMH-INIZCTEOSA-N
XLogP3.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 24747397) is 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is CC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is ZMOQOKBVEGKBMH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-12(23)9-16-15-10-14(18(19,20)21)7-8-17(15)26(24,25)22(16)11-13-5-3-2-4-6-13/h2-8,10,16H,9,11H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 383.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 24747397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).