(2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid

C18H19N3O4S — CID 164633971

IUPAC(2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(CNCc2ccc3nsnc3c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H19N3O4S/c1-11(18(22)23)25-17-13(4-3-5-16(17)24-2)10-19-9-12-6-7-14-15(8-12)21-26-20-14/h3-8,11,19H,9-10H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyDTBYFIQXYXVNLK-NSHDSACASA-N
MW373.43 g/mol
LogP2.84
Rot. Bonds8

About (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid

(2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 164633971) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid
PubChem CID164633971
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid
SMILESCOc1cccc(CNCc2ccc3nsnc3c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H19N3O4S/c1-11(18(22)23)25-17-13(4-3-5-16(17)24-2)10-19-9-12-6-7-14-15(8-12)21-26-20-14/h3-8,11,19H,9-10H2,1-2H3,(H,22,23)/t11-/m0/s1
InChIKeyDTBYFIQXYXVNLK-NSHDSACASA-N
XLogP2.84
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid (CID 164633971) is (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(CNCc2ccc3nsnc3c2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is DTBYFIQXYXVNLK-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11(18(22)23)25-17-13(4-3-5-16(17)24-2)10-19-9-12-6-7-14-15(8-12)21-26-20-14/h3-8,11,19H,9-10H2,1-2H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid?
(2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 373.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 164633971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).