2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid

C23H18N2O3S — CID 67342631

IUPAC2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid
SMILESO=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C23H18N2O3S/c26-21(22-25-18-8-4-5-9-20(18)29-22)24-19-14-16(12-13-17(19)23(27)28)11-10-15-6-2-1-3-7-15/h1-9,12-14H,10-11H2,(H,24,26)(H,27,28)
InChIKeyNMOAOLUOTSQHIE-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.03
Rot. Bonds6

About 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid

2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid (PubChem CID 67342631) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid
PubChem CID67342631
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid
SMILESO=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C23H18N2O3S/c26-21(22-25-18-8-4-5-9-20(18)29-22)24-19-14-16(12-13-17(19)23(27)28)11-10-15-6-2-1-3-7-15/h1-9,12-14H,10-11H2,(H,24,26)(H,27,28)
InChIKeyNMOAOLUOTSQHIE-UHFFFAOYSA-N
XLogP5.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
4-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzoic acid
CID 67344551
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-[2-methyl-5-(2-phenylethyl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide;4-(2-phenylethyl)-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]benzoic acid
CID 91442408
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261
N-(2-fluorophenyl)-1,3-benzothiazole-2-carboxamide
CID 5124389
2-[(3-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67343164
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
2-[(2-phenoxyacetyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342372
N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide
CID 3308592
N-(5-fluoro-2-hydroxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 118657800
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191217

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid (CID 67342631) is 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid is O=C(Nc1cc(CCc2ccccc2)ccc1C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid?
The InChIKey is NMOAOLUOTSQHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-21(22-25-18-8-4-5-9-20(18)29-22)24-19-14-16(12-13-17(19)23(27)28)11-10-15-6-2-1-3-7-15/h1-9,12-14H,10-11H2,(H,24,26)(H,27,28).
What are the key properties of 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid?
2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid has a molecular weight of 402.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 67342631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).