4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

C23H18N2O3S — CID 58470399

IUPAC4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2cc(-c3ccccc3)ccc2s1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O3S/c26-21(24-14-15-6-8-17(9-7-15)23(27)28)13-22-25-19-12-18(10-11-20(19)29-22)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,24,26)(H,27,28)
InChIKeyDKFLDMNXYKTJEA-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.52
Rot. Bonds6

About 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 58470399) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID58470399
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2cc(-c3ccccc3)ccc2s1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N2O3S/c26-21(24-14-15-6-8-17(9-7-15)23(27)28)13-22-25-19-12-18(10-11-20(19)29-22)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,24,26)(H,27,28)
InChIKeyDKFLDMNXYKTJEA-UHFFFAOYSA-N
XLogP4.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(1,3-Benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid
CID 2987937
3-[2-(5-Trifluoromethyl-2-benzothiazolyl)ethyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
CID 14519546
[3-(5-Methyl-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810722
Tert-butyl 4-[2-[1-benzylsulfonyl-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzoate
CID 89967536
2-[[2-[(4-Carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134918
3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 57390812
3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
CID 57396101
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1339774
4-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3280153
2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide
CID 11595037
3-[[[2-(6-Phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376635
3-[[[2-[5-[3-(Trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470054

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (CID 58470399) is 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is O=C(Cc1nc2cc(-c3ccccc3)ccc2s1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is DKFLDMNXYKTJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-21(24-14-15-6-8-17(9-7-15)23(27)28)13-22-25-19-12-18(10-11-20(19)29-22)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 402.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58470399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).