4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid

C29H22N2O5S — CID 23774105

IUPAC4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1cccc2cccc(-c3nc4ccccc4s3)c12)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H22N2O5S/c1-2-23(26(32)30-19-15-13-18(14-16-19)28(33)34)36-29(35)21-10-6-8-17-7-5-9-20(25(17)21)27-31-22-11-3-4-12-24(22)37-27/h3-16,23H,2H2,1H3,(H,30,32)(H,33,34)
InChIKeyZRKXPRSICQMNSD-UHFFFAOYSA-N
MW510.57 g/mol
LogP6.39
Rot. Bonds7

About 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid

4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid (PubChem CID 23774105) has the molecular formula C29H22N2O5S and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid
PubChem CID23774105
Molecular FormulaC29H22N2O5S
Molecular Weight510.57 g/mol
Exact Mass510.12
IUPAC Name4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1cccc2cccc(-c3nc4ccccc4s3)c12)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H22N2O5S/c1-2-23(26(32)30-19-15-13-18(14-16-19)28(33)34)36-29(35)21-10-6-8-17-7-5-9-20(25(17)21)27-31-22-11-3-4-12-24(22)37-27/h3-16,23H,2H2,1H3,(H,30,32)(H,33,34)
InChIKeyZRKXPRSICQMNSD-UHFFFAOYSA-N
XLogP6.39
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23888179
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944162
[1-oxo-1-(pyridin-4-ylamino)butan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23916330
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944161
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 25045902
[1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23999916
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23860525
2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23888077
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23943581
[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 25049247
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid?
The IUPAC name of 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid (CID 23774105) is 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid is CCC(OC(=O)c1cccc2cccc(-c3nc4ccccc4s3)c12)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid?
The InChIKey is ZRKXPRSICQMNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5S/c1-2-23(26(32)30-19-15-13-18(14-16-19)28(33)34)36-29(35)21-10-6-8-17-7-5-9-20(25(17)21)27-31-22-11-3-4-12-24(22)37-27/h3-16,23H,2H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid?
4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid has a molecular weight of 510.57 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid is sourced from PubChem (CID 23774105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).