2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid

C26H24N2O4S — CID 89461519

IUPAC2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C26H24N2O4S/c1-3-21(25(30)31)28-22-14-13-20(32-16-18-7-5-4-6-8-18)15-23(22)33-26(28)27-24(29)19-11-9-17(2)10-12-19/h4-15,21H,3,16H2,1-2H3,(H,30,31)/b27-26-
InChIKeyHNFHJGDRIAKZMK-RQZHXJHFSA-N
MW460.56 g/mol
LogP5.37
Rot. Bonds7

About 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461519) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461519
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C26H24N2O4S/c1-3-21(25(30)31)28-22-14-13-20(32-16-18-7-5-4-6-8-18)15-23(22)33-26(28)27-24(29)19-11-9-17(2)10-12-19/h4-15,21H,3,16H2,1-2H3,(H,30,31)/b27-26-
InChIKeyHNFHJGDRIAKZMK-RQZHXJHFSA-N
XLogP5.37
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461827
2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
CID 71538980
2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461750
methyl 2-[6-(hydroxymethyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461325
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461429
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713381

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid (CID 89461519) is 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is HNFHJGDRIAKZMK-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-3-21(25(30)31)28-22-14-13-20(32-16-18-7-5-4-6-8-18)15-23(22)33-26(28)27-24(29)19-11-9-17(2)10-12-19/h4-15,21H,3,16H2,1-2H3,(H,30,31)/b27-26-.
What are the key properties of 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 460.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).