3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

C24H20N2O3S — CID 45376637

IUPAC3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESCc1ccccc1-c1ccc2sc(CC(=O)NCc3cccc(C(=O)O)c3)nc2c1
InChIInChI=1S/C24H20N2O3S/c1-15-5-2-3-8-19(15)17-9-10-21-20(12-17)26-23(30-21)13-22(27)25-14-16-6-4-7-18(11-16)24(28)29/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29)
InChIKeyUROZIXMFOXSWDT-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.83
Rot. Bonds6

About 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 45376637) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
PubChem CID45376637
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESCc1ccccc1-c1ccc2sc(CC(=O)NCc3cccc(C(=O)O)c3)nc2c1
InChIInChI=1S/C24H20N2O3S/c1-15-5-2-3-8-19(15)17-9-10-21-20(12-17)26-23(30-21)13-22(27)25-14-16-6-4-7-18(11-16)24(28)29/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29)
InChIKeyUROZIXMFOXSWDT-UHFFFAOYSA-N
XLogP4.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470467
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid
CID 58470165
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376767
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
2-phenyl-N-[[2-[[(2-phenylacetyl)amino]methyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methyl]acetamide
CID 17325456
N-benzyl-2-(2-phenyl-1,3-benzothiazol-5-yl)acetamide
CID 1069055

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (CID 45376637) is 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is Cc1ccccc1-c1ccc2sc(CC(=O)NCc3cccc(C(=O)O)c3)nc2c1.
What is the InChIKey of 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is UROZIXMFOXSWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-15-5-2-3-8-19(15)17-9-10-21-20(12-17)26-23(30-21)13-22(27)25-14-16-6-4-7-18(11-16)24(28)29/h2-12H,13-14H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 416.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45376637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).