2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole

C20H20N2S2 — CID 139075943

IUPAC2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
SMILESc1ccc2sc(CCCCCCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C20H20N2S2/c1(3-13-19-21-15-9-5-7-11-17(15)23-19)2-4-14-20-22-16-10-6-8-12-18(16)24-20/h5-12H,1-4,13-14H2
InChIKeyLVZAVQCOECROSD-UHFFFAOYSA-N
MW352.53 g/mol
LogP6.25
Rot. Bonds7

About 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole (PubChem CID 139075943) has the molecular formula C20H20N2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
PubChem CID139075943
Molecular FormulaC20H20N2S2
Molecular Weight352.53 g/mol
Exact Mass352.11
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
SMILESc1ccc2sc(CCCCCCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C20H20N2S2/c1(3-13-19-21-15-9-5-7-11-17(15)23-19)2-4-14-20-22-16-10-6-8-12-18(16)24-20/h5-12H,1-4,13-14H2
InChIKeyLVZAVQCOECROSD-UHFFFAOYSA-N
XLogP6.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 56.25
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

2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
5-(1,3-benzothiazol-2-yl)pentan-1-amine;ethenamine
CID 145133826
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole
CID 175243961
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
2-ethyl-1,3-benzothiazole
CID 123878265
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
CID 88700050
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole (CID 139075943) is 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole is c1ccc2sc(CCCCCCc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole?
The InChIKey is LVZAVQCOECROSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S2/c1(3-13-19-21-15-9-5-7-11-17(15)23-19)2-4-14-20-22-16-10-6-8-12-18(16)24-20/h5-12H,1-4,13-14H2.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole has a molecular weight of 352.53 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole is sourced from PubChem (CID 139075943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).