methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate

C18H18F2N2O4S — CID 25011249

IUPACmethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H18F2N2O4S/c1-21(2)12-4-6-13(7-5-12)22-16(10-17(23)26-3)14-8-11(19)9-15(20)18(14)27(22,24)25/h4-9,16H,10H2,1-3H3/t16-/m0/s1
InChIKeyHWEKCRKGWPZJPZ-INIZCTEOSA-N
MW396.42 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate

methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 25011249) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID25011249
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H18F2N2O4S/c1-21(2)12-4-6-13(7-5-12)22-16(10-17(23)26-3)14-8-11(19)9-15(20)18(14)27(22,24)25/h4-9,16H,10H2,1-3H3/t16-/m0/s1
InChIKeyHWEKCRKGWPZJPZ-INIZCTEOSA-N
XLogP2.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.84
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]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 25011249) is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is HWEKCRKGWPZJPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-21(2)12-4-6-13(7-5-12)22-16(10-17(23)26-3)14-8-11(19)9-15(20)18(14)27(22,24)25/h4-9,16H,10H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 396.42 g/mol, XLogP of 2.84, 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]-5,7-difluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25011249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).