methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate

C21H18N2O5S — CID 134343163

IUPACmethyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2Cc3cc(Oc4cccnc4)ccc3S2(=O)=O)cc1
InChIInChI=1S/C21H18N2O5S/c1-27-21(24)16-6-4-15(5-7-16)13-23-14-17-11-18(8-9-20(17)29(23,25)26)28-19-3-2-10-22-12-19/h2-12H,13-14H2,1H3
InChIKeyFZGSEUUNAHNTTB-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.37
Rot. Bonds5

About methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate

methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate (PubChem CID 134343163) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate
PubChem CID134343163
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2Cc3cc(Oc4cccnc4)ccc3S2(=O)=O)cc1
InChIInChI=1S/C21H18N2O5S/c1-27-21(24)16-6-4-15(5-7-16)13-23-14-17-11-18(8-9-20(17)29(23,25)26)28-19-3-2-10-22-12-19/h2-12H,13-14H2,1H3
InChIKeyFZGSEUUNAHNTTB-UHFFFAOYSA-N
XLogP3.37
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate (CID 134343163) is methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate is COC(=O)c1ccc(CN2Cc3cc(Oc4cccnc4)ccc3S2(=O)=O)cc1.
What is the InChIKey of methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate?
The InChIKey is FZGSEUUNAHNTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-27-21(24)16-6-4-15(5-7-16)13-23-14-17-11-18(8-9-20(17)29(23,25)26)28-19-3-2-10-22-12-19/h2-12H,13-14H2,1H3.
What are the key properties of methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate?
methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate has a molecular weight of 410.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxo-5-pyridin-3-yloxy-3H-1,2-benzothiazol-2-yl)methyl]benzoate is sourced from PubChem (CID 134343163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).