3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

C24H20N2O4S — CID 58470467

IUPAC3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESCc1ccccc1Oc1ccc2nc(CC(=O)NCc3cccc(C(=O)O)c3)sc2c1
InChIInChI=1S/C24H20N2O4S/c1-15-5-2-3-8-20(15)30-18-9-10-19-21(12-18)31-23(26-19)13-22(27)25-14-16-6-4-7-17(11-16)24(28)29/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29)
InChIKeyLFHBTVPEWGOTTI-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.95
Rot. Bonds7

About 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 58470467) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
PubChem CID58470467
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESCc1ccccc1Oc1ccc2nc(CC(=O)NCc3cccc(C(=O)O)c3)sc2c1
InChIInChI=1S/C24H20N2O4S/c1-15-5-2-3-8-20(15)30-18-9-10-19-21(12-18)31-23(26-19)13-22(27)25-14-16-6-4-7-17(11-16)24(28)29/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29)
InChIKeyLFHBTVPEWGOTTI-UHFFFAOYSA-N
XLogP4.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (CID 58470467) is 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is Cc1ccccc1Oc1ccc2nc(CC(=O)NCc3cccc(C(=O)O)c3)sc2c1.
What is the InChIKey of 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is LFHBTVPEWGOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-15-5-2-3-8-20(15)30-18-9-10-19-21(12-18)31-23(26-19)13-22(27)25-14-16-6-4-7-17(11-16)24(28)29/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 432.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58470467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).