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

C19H19F3N2O4S — CID 24747534

IUPACmethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-23(2)13-5-7-14(8-6-13)24-16(11-18(25)28-3)15-10-12(19(20,21)22)4-9-17(15)29(24,26)27/h4-10,16H,11H2,1-3H3/t16-/m0/s1
InChIKeyWEFRHBQBSXQIBL-INIZCTEOSA-N
MW428.43 g/mol
LogP3.58
Rot. Bonds4

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

methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747534) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747534
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-23(2)13-5-7-14(8-6-13)24-16(11-18(25)28-3)15-10-12(19(20,21)22)4-9-17(15)29(24,26)27/h4-10,16H,11H2,1-3H3/t16-/m0/s1
InChIKeyWEFRHBQBSXQIBL-INIZCTEOSA-N
XLogP3.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate (CID 24747534) is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is WEFRHBQBSXQIBL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-23(2)13-5-7-14(8-6-13)24-16(11-18(25)28-3)15-10-12(19(20,21)22)4-9-17(15)29(24,26)27/h4-10,16H,11H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 428.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).