3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

C25H21N3O4S — CID 58470436

IUPAC3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2ccc3nc(CC(=O)NCc4cccc(C(=O)O)c4)sc3c2)cc1
InChIInChI=1S/C25H21N3O4S/c1-15(29)27-20-8-5-17(6-9-20)18-7-10-21-22(12-18)33-24(28-21)13-23(30)26-14-16-3-2-4-19(11-16)25(31)32/h2-12H,13-14H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyOQDDHAVTOLOLGZ-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.48
Rot. Bonds7

About 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 58470436) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
PubChem CID58470436
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2ccc3nc(CC(=O)NCc4cccc(C(=O)O)c4)sc3c2)cc1
InChIInChI=1S/C25H21N3O4S/c1-15(29)27-20-8-5-17(6-9-20)18-7-10-21-22(12-18)33-24(28-21)13-23(30)26-14-16-3-2-4-19(11-16)25(31)32/h2-12H,13-14H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyOQDDHAVTOLOLGZ-UHFFFAOYSA-N
XLogP4.48
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 45376637
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470467
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (CID 58470436) is 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)NCc4cccc(C(=O)O)c4)sc3c2)cc1.
What is the InChIKey of 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is OQDDHAVTOLOLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-15(29)27-20-8-5-17(6-9-20)18-7-10-21-22(12-18)33-24(28-21)13-23(30)26-14-16-3-2-4-19(11-16)25(31)32/h2-12H,13-14H2,1H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 459.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58470436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).