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

C21H22N2O3S — CID 142713325

IUPAC6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
SMILESCc1ccc(C(=O)/N=c2\sc3ccccc3n2CCCCCC(=O)O)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-10-12-16(13-11-15)20(26)22-21-23(14-6-2-3-9-19(24)25)17-7-4-5-8-18(17)27-21/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,24,25)/b22-21-
InChIKeyWRNATJSWIJVOTI-DQRAZIAOSA-N
MW382.49 g/mol
LogP4.40
Rot. Bonds7

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

6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid (PubChem CID 142713325) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
PubChem CID142713325
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
SMILESCc1ccc(C(=O)/N=c2\sc3ccccc3n2CCCCCC(=O)O)cc1
InChIInChI=1S/C21H22N2O3S/c1-15-10-12-16(13-11-15)20(26)22-21-23(14-6-2-3-9-19(24)25)17-7-4-5-8-18(17)27-21/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,24,25)/b22-21-
InChIKeyWRNATJSWIJVOTI-DQRAZIAOSA-N
XLogP4.40
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]methyl acetate
CID 142713499
4-methyl-N-[3-(2H-tetrazol-5-ylmethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 142713341
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680337
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 3623281
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 4984113

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid?
The IUPAC name of 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid (CID 142713325) is 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid is Cc1ccc(C(=O)/N=c2\sc3ccccc3n2CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid?
The InChIKey is WRNATJSWIJVOTI-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-10-12-16(13-11-15)20(26)22-21-23(14-6-2-3-9-19(24)25)17-7-4-5-8-18(17)27-21/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,24,25)/b22-21-.
What are the key properties of 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid?
6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid has a molecular weight of 382.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid is sourced from PubChem (CID 142713325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).