3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid

C25H21NO3S2 — CID 58470470

IUPAC3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
SMILESCSc1ccc(-c2ccc3nc(CC(=O)CCc4cccc(C(=O)O)c4)sc3c2)cc1
InChIInChI=1S/C25H21NO3S2/c1-30-21-10-6-17(7-11-21)18-8-12-22-23(14-18)31-24(26-22)15-20(27)9-5-16-3-2-4-19(13-16)25(28)29/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,28,29)
InChIKeyZYQCJRZUQDSMRE-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.13
Rot. Bonds8

About 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid

3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (PubChem CID 58470470) has the molecular formula C25H21NO3S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
PubChem CID58470470
Molecular FormulaC25H21NO3S2
Molecular Weight447.58 g/mol
Exact Mass447.10
IUPAC Name3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
SMILESCSc1ccc(-c2ccc3nc(CC(=O)CCc4cccc(C(=O)O)c4)sc3c2)cc1
InChIInChI=1S/C25H21NO3S2/c1-30-21-10-6-17(7-11-21)18-8-12-22-23(14-18)31-24(26-22)15-20(27)9-5-16-3-2-4-19(13-16)25(28)29/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,28,29)
InChIKeyZYQCJRZUQDSMRE-UHFFFAOYSA-N
XLogP6.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid
CID 58470165
3-[4-[6-(1-benzothiophen-2-yl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid
CID 58470414
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
CID 58470437
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The IUPAC name of 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid (CID 58470470) is 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid.
What is the SMILES notation for 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The canonical SMILES for 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is CSc1ccc(-c2ccc3nc(CC(=O)CCc4cccc(C(=O)O)c4)sc3c2)cc1.
What is the InChIKey of 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
The InChIKey is ZYQCJRZUQDSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S2/c1-30-21-10-6-17(7-11-21)18-8-12-22-23(14-18)31-24(26-22)15-20(27)9-5-16-3-2-4-19(13-16)25(28)29/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,28,29).
What are the key properties of 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid?
3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(4-methylsulfanylphenyl)-1,3-benzothiazol-2-yl]-3-oxobutyl]benzoic acid is sourced from PubChem (CID 58470470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).