6-butoxy-1,3-benzothiazole-2-carbonitrile

C12H12N2OS — CID 130461689

IUPAC6-butoxy-1,3-benzothiazole-2-carbonitrile
SMILESCCCCOc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C12H12N2OS/c1-2-3-6-15-9-4-5-10-11(7-9)16-12(8-13)14-10/h4-5,7H,2-3,6H2,1H3
InChIKeyHXDPKYCGZRAZGK-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.35
Rot. Bonds4

About 6-butoxy-1,3-benzothiazole-2-carbonitrile

6-butoxy-1,3-benzothiazole-2-carbonitrile (PubChem CID 130461689) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 6-butoxy-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-butoxy-1,3-benzothiazole-2-carbonitrile
PubChem CID130461689
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name6-butoxy-1,3-benzothiazole-2-carbonitrile
SMILESCCCCOc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C12H12N2OS/c1-2-3-6-15-9-4-5-10-11(7-9)16-12(8-13)14-10/h4-5,7H,2-3,6H2,1H3
InChIKeyHXDPKYCGZRAZGK-UHFFFAOYSA-N
XLogP3.35
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 59248628
[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
CID 153366591
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
N-ethyl-6-propoxy-1,3-benzothiazol-2-amine
CID 82105820
6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 58797707
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
CID 155231565
7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one
CID 90436452

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-butoxy-1,3-benzothiazole-2-carbonitrile (CID 130461689) is 6-butoxy-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-butoxy-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-butoxy-1,3-benzothiazole-2-carbonitrile is CCCCOc1ccc2nc(C#N)sc2c1.
What is the InChIKey of 6-butoxy-1,3-benzothiazole-2-carbonitrile?
The InChIKey is HXDPKYCGZRAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-2-3-6-15-9-4-5-10-11(7-9)16-12(8-13)14-10/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 6-butoxy-1,3-benzothiazole-2-carbonitrile?
6-butoxy-1,3-benzothiazole-2-carbonitrile has a molecular weight of 232.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 130461689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).