5-heptoxy-2-methyl-1,3-benzothiazol-6-amine

C15H22N2OS — CID 43450718

IUPAC5-heptoxy-2-methyl-1,3-benzothiazol-6-amine
SMILESCCCCCCCOc1cc2nc(C)sc2cc1N
InChIInChI=1S/C15H22N2OS/c1-3-4-5-6-7-8-18-14-10-13-15(9-12(14)16)19-11(2)17-13/h9-10H,3-8,16H2,1-2H3
InChIKeyRRUPUKLUXQGLPP-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.54
Rot. Bonds7

About 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine

5-heptoxy-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 43450718) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name5-heptoxy-2-methyl-1,3-benzothiazol-6-amine
PubChem CID43450718
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name5-heptoxy-2-methyl-1,3-benzothiazol-6-amine
SMILESCCCCCCCOc1cc2nc(C)sc2cc1N
InChIInChI=1S/C15H22N2OS/c1-3-4-5-6-7-8-18-14-10-13-15(9-12(14)16)19-11(2)17-13/h9-10H,3-8,16H2,1-2H3
InChIKeyRRUPUKLUXQGLPP-UHFFFAOYSA-N
XLogP4.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(2-propoxyethoxy)-1,3-benzothiazol-6-amine
CID 63686878
2-methyl-5-(2-phenylethoxy)-1,3-benzothiazol-6-amine
CID 43450717
5-(4-ethoxyphenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450646
5-N,5-N-dibutyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450495
2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 102287584
6-fluoro-2-pentoxy-1,3-benzothiazol-5-amine
CID 14853790
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 63406160
5-chloro-2-decoxyaniline
CID 55187694
5-(3-iodophenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450725
2,6-dimethyl-1,3-benzothiazol-5-amine
CID 46912036
4-dodecoxy-5-(4-dodecoxy-2-methyl-1,3-thiazol-5-yl)-2-methyl-1,3-thiazole
CID 59523074

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine (CID 43450718) is 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine is CCCCCCCOc1cc2nc(C)sc2cc1N.
What is the InChIKey of 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is RRUPUKLUXQGLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-4-5-6-7-8-18-14-10-13-15(9-12(14)16)19-11(2)17-13/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine?
5-heptoxy-2-methyl-1,3-benzothiazol-6-amine has a molecular weight of 278.42 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43450718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).