N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine

C23H37ClN4OS — CID 21063543

IUPACN,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine
SMILES[H]/N=N/c1c(OCCCCCCCC)cc2nc(N(CCCC)CCCC)sc2c1Cl
InChIInChI=1S/C23H37ClN4OS/c1-4-7-10-11-12-13-16-29-19-17-18-22(20(24)21(19)27-25)30-23(26-18)28(14-8-5-2)15-9-6-3/h17,25H,4-16H2,1-3H3/b27-25+
InChIKeyHVTJUJWRERENED-IMVLJIQESA-N
MW453.10 g/mol
LogP8.76
Rot. Bonds16

About N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine

N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine (PubChem CID 21063543) has the molecular formula C23H37ClN4OS and a molecular weight of 453.10 g/mol. Its IUPAC name is N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine
PubChem CID21063543
Molecular FormulaC23H37ClN4OS
Molecular Weight453.10 g/mol
Exact Mass452.24
IUPAC NameN,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine
SMILES[H]/N=N/c1c(OCCCCCCCC)cc2nc(N(CCCC)CCCC)sc2c1Cl
InChIInChI=1S/C23H37ClN4OS/c1-4-7-10-11-12-13-16-29-19-17-18-22(20(24)21(19)27-25)30-23(26-18)28(14-8-5-2)15-9-6-3/h17,25H,4-16H2,1-3H3/b27-25+
InChIKeyHVTJUJWRERENED-IMVLJIQESA-N
XLogP8.76
TPSA61.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.10
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine (CID 21063543) is N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine is [H]/N=N/c1c(OCCCCCCCC)cc2nc(N(CCCC)CCCC)sc2c1Cl.
What is the InChIKey of N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine?
The InChIKey is HVTJUJWRERENED-IMVLJIQESA-N. The full InChI is InChI=1S/C23H37ClN4OS/c1-4-7-10-11-12-13-16-29-19-17-18-22(20(24)21(19)27-25)30-23(26-18)28(14-8-5-2)15-9-6-3/h17,25H,4-16H2,1-3H3/b27-25+.
What are the key properties of N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine?
N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine has a molecular weight of 453.10 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-7-chloro-6-diazenyl-5-octoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 21063543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).