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

C18H20N2O4S — CID 25011232

IUPACmethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H20N2O4S/c1-19(2)13-8-10-14(11-9-13)20-16(12-18(21)24-3)15-6-4-5-7-17(15)25(20,22)23/h4-11,16H,12H2,1-3H3/t16-/m0/s1
InChIKeyLTEXTZHUDRACKE-INIZCTEOSA-N
MW360.44 g/mol
LogP2.57
Rot. Bonds4

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

methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (PubChem CID 25011232) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
PubChem CID25011232
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H20N2O4S/c1-19(2)13-8-10-14(11-9-13)20-16(12-18(21)24-3)15-6-4-5-7-17(15)25(20,22)23/h4-11,16H,12H2,1-3H3/t16-/m0/s1
InChIKeyLTEXTZHUDRACKE-INIZCTEOSA-N
XLogP2.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.57
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-3H-1,2-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate (CID 25011232) is methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate is COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
The InChIKey is LTEXTZHUDRACKE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-19(2)13-8-10-14(11-9-13)20-16(12-18(21)24-3)15-6-4-5-7-17(15)25(20,22)23/h4-11,16H,12H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate?
methyl 2-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate has a molecular weight of 360.44 g/mol, XLogP of 2.57, 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-3H-1,2-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25011232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).