1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

C18H15ClF3NO3S — CID 25011310

IUPAC1-[(3S)-2-[(4-chlorophenyl)methyl]-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)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF3NO3S/c1-11(24)8-16-15-9-13(18(20,21)22)4-7-17(15)27(25,26)23(16)10-12-2-5-14(19)6-3-12/h2-7,9,16H,8,10H2,1H3/t16-/m0/s1
InChIKeyTZRBGQJFIZQNQC-INIZCTEOSA-N
MW417.84 g/mol
LogP4.58
Rot. Bonds4

About 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 25011310) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID25011310
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name1-[(3S)-2-[(4-chlorophenyl)methyl]-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)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClF3NO3S/c1-11(24)8-16-15-9-13(18(20,21)22)4-7-17(15)27(25,26)23(16)10-12-2-5-14(19)6-3-12/h2-7,9,16H,8,10H2,1H3/t16-/m0/s1
InChIKeyTZRBGQJFIZQNQC-INIZCTEOSA-N
XLogP4.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 25011310) is 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-[(4-chlorophenyl)methyl]-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)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is TZRBGQJFIZQNQC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c1-11(24)8-16-15-9-13(18(20,21)22)4-7-17(15)27(25,26)23(16)10-12-2-5-14(19)6-3-12/h2-7,9,16H,8,10H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 417.84 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 25011310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).