2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid

C18H17F3N2O4S — CID 24747424

IUPAC2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCN(C)c1ccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C18H17F3N2O4S/c1-22(2)12-4-6-13(7-5-12)23-15(10-17(24)25)14-9-11(18(19,20)21)3-8-16(14)28(23,26)27/h3-9,15H,10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyCKNBTBZLAUPZKR-HNNXBMFYSA-N
MW414.41 g/mol
LogP3.50
Rot. Bonds4

About 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747424) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747424
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCN(C)c1ccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C18H17F3N2O4S/c1-22(2)12-4-6-13(7-5-12)23-15(10-17(24)25)14-9-11(18(19,20)21)3-8-16(14)28(23,26)27/h3-9,15H,10H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyCKNBTBZLAUPZKR-HNNXBMFYSA-N
XLogP3.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747424) is 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is CN(C)c1ccc(N2[C@@H](CC(=O)O)c3cc(C(F)(F)F)ccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is CKNBTBZLAUPZKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-22(2)12-4-6-13(7-5-12)23-15(10-17(24)25)14-9-11(18(19,20)21)3-8-16(14)28(23,26)27/h3-9,15H,10H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 414.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).