1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene

C19H20N4S — CID 90789584

IUPAC1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene
SMILESc1ccc(C(/N=N/c2nc3ccccc3s2)C2CCCCC2)nc1
InChIInChI=1S/C19H20N4S/c1-2-8-14(9-3-1)18(16-11-6-7-13-20-16)22-23-19-21-15-10-4-5-12-17(15)24-19/h4-7,10-14,18H,1-3,8-9H2/b23-22+
InChIKeyILNASEPLVDHLGF-GHVJWSGMSA-N
MW336.46 g/mol
LogP6.10
Rot. Bonds4

About 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene

1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene (PubChem CID 90789584) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene
PubChem CID90789584
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene
SMILESc1ccc(C(/N=N/c2nc3ccccc3s2)C2CCCCC2)nc1
InChIInChI=1S/C19H20N4S/c1-2-8-14(9-3-1)18(16-11-6-7-13-20-16)22-23-19-21-15-10-4-5-12-17(15)24-19/h4-7,10-14,18H,1-3,8-9H2/b23-22+
InChIKeyILNASEPLVDHLGF-GHVJWSGMSA-N
XLogP6.10
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene?
The IUPAC name of 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene (CID 90789584) is 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene?
The canonical SMILES for 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene is c1ccc(C(/N=N/c2nc3ccccc3s2)C2CCCCC2)nc1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene?
The InChIKey is ILNASEPLVDHLGF-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H20N4S/c1-2-8-14(9-3-1)18(16-11-6-7-13-20-16)22-23-19-21-15-10-4-5-12-17(15)24-19/h4-7,10-14,18H,1-3,8-9H2/b23-22+.
What are the key properties of 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene?
1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene has a molecular weight of 336.46 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[cyclohexyl(pyridin-2-yl)methyl]diazene is sourced from PubChem (CID 90789584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).