1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene

C15H17N3S — CID 91899728

IUPAC1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene
SMILESCC(/N=N/c1nc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C15H17N3S/c1-11(12-7-3-2-4-8-12)17-18-15-16-13-9-5-6-10-14(13)19-15/h2-4,7-8,11H,5-6,9-10H2,1H3/b18-17+
InChIKeyCSHIGVQPPMCKRO-ISLYRVAYSA-N
MW271.39 g/mol
LogP4.87
Rot. Bonds3

About 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene

1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene (PubChem CID 91899728) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene.

Molecular Properties

Compound Name1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene
PubChem CID91899728
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene
SMILESCC(/N=N/c1nc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C15H17N3S/c1-11(12-7-3-2-4-8-12)17-18-15-16-13-9-5-6-10-14(13)19-15/h2-4,7-8,11H,5-6,9-10H2,1H3/b18-17+
InChIKeyCSHIGVQPPMCKRO-ISLYRVAYSA-N
XLogP4.87
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene?
The IUPAC name of 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene (CID 91899728) is 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene.
What is the SMILES notation for 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene?
The canonical SMILES for 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene is CC(/N=N/c1nc2c(s1)CCCC2)c1ccccc1.
What is the InChIKey of 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene?
The InChIKey is CSHIGVQPPMCKRO-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11(12-7-3-2-4-8-12)17-18-15-16-13-9-5-6-10-14(13)19-15/h2-4,7-8,11H,5-6,9-10H2,1H3/b18-17+.
What are the key properties of 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene?
1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene has a molecular weight of 271.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene is sourced from PubChem (CID 91899728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).