methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate

C14H11N3O4S2 — CID 130370086

IUPACmethyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)c2cccc3nsnc23)cc1O
InChIInChI=1S/C14H11N3O4S2/c1-21-14(19)9-6-5-8(7-11(9)18)17-23(20)12-4-2-3-10-13(12)16-22-15-10/h2-7,17-18H,1H3
InChIKeyKCWQQSPFWRSQGJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.32
Rot. Bonds4

About methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate

methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate (PubChem CID 130370086) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate
PubChem CID130370086
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Namemethyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)c2cccc3nsnc23)cc1O
InChIInChI=1S/C14H11N3O4S2/c1-21-14(19)9-6-5-8(7-11(9)18)17-23(20)12-4-2-3-10-13(12)16-22-15-10/h2-7,17-18H,1H3
InChIKeyKCWQQSPFWRSQGJ-UHFFFAOYSA-N
XLogP2.32
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate (CID 130370086) is methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate is COC(=O)c1ccc(NS(=O)c2cccc3nsnc23)cc1O.
What is the InChIKey of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate?
The InChIKey is KCWQQSPFWRSQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c1-21-14(19)9-6-5-8(7-11(9)18)17-23(20)12-4-2-3-10-13(12)16-22-15-10/h2-7,17-18H,1H3.
What are the key properties of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate?
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate is sourced from PubChem (CID 130370086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).