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

C18H19FN2O4S — CID 24747529

IUPACmethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H19FN2O4S/c1-20(2)13-5-7-14(8-6-13)21-16(11-18(22)25-3)15-10-12(19)4-9-17(15)26(21,23)24/h4-10,16H,11H2,1-3H3/t16-/m0/s1
InChIKeyZJOJAZYIIBVMCL-INIZCTEOSA-N
MW378.43 g/mol
LogP2.70
Rot. Bonds4

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

methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 24747529) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID24747529
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H19FN2O4S/c1-20(2)13-5-7-14(8-6-13)21-16(11-18(22)25-3)15-10-12(19)4-9-17(15)26(21,23)24/h4-10,16H,11H2,1-3H3/t16-/m0/s1
InChIKeyZJOJAZYIIBVMCL-INIZCTEOSA-N
XLogP2.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.70
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-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 24747529) is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2cc(F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is ZJOJAZYIIBVMCL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-20(2)13-5-7-14(8-6-13)21-16(11-18(22)25-3)15-10-12(19)4-9-17(15)26(21,23)24/h4-10,16H,11H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 378.43 g/mol, XLogP of 2.70, 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-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 24747529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).