4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid

C13H16N2O2S2 — CID 13491155

IUPAC4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
SMILESCN(C)c1ccc2nc(SCCCC(=O)O)sc2c1
InChIInChI=1S/C13H16N2O2S2/c1-15(2)9-5-6-10-11(8-9)19-13(14-10)18-7-3-4-12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyMCMGCSDBEUFOEQ-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.32
Rot. Bonds6

About 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid

4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 13491155) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
PubChem CID13491155
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
SMILESCN(C)c1ccc2nc(SCCCC(=O)O)sc2c1
InChIInChI=1S/C13H16N2O2S2/c1-15(2)9-5-6-10-11(8-9)19-13(14-10)18-7-3-4-12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyMCMGCSDBEUFOEQ-UHFFFAOYSA-N
XLogP3.32
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 54353381
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
N'-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]-3-(dimethylamino)benzohydrazide
CID 2466165
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid (CID 13491155) is 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid is CN(C)c1ccc2nc(SCCCC(=O)O)sc2c1.
What is the InChIKey of 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is MCMGCSDBEUFOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-15(2)9-5-6-10-11(8-9)19-13(14-10)18-7-3-4-12(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid?
4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 296.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 13491155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).