4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole

C22H12N4S2 — CID 141412719

IUPAC4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole
SMILESc1ccc2nc(-c3cccc4scnc34)c(-c3cccc4scnc34)nc2c1
InChIInChI=1S/C22H12N4S2/c1-2-8-16-15(7-1)25-21(13-5-3-9-17-19(13)23-11-27-17)22(26-16)14-6-4-10-18-20(14)24-12-28-18/h1-12H
InChIKeyUYYCWMZEMNMEFP-UHFFFAOYSA-N
MW396.50 g/mol
LogP6.18
Rot. Bonds2

About 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole

4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole (PubChem CID 141412719) has the molecular formula C22H12N4S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole
PubChem CID141412719
Molecular FormulaC22H12N4S2
Molecular Weight396.50 g/mol
Exact Mass396.05
IUPAC Name4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole
SMILESc1ccc2nc(-c3cccc4scnc34)c(-c3cccc4scnc34)nc2c1
InChIInChI=1S/C22H12N4S2/c1-2-8-16-15(7-1)25-21(13-5-3-9-17-19(13)23-11-27-17)22(26-16)14-6-4-10-18-20(14)24-12-28-18/h1-12H
InChIKeyUYYCWMZEMNMEFP-UHFFFAOYSA-N
XLogP6.18
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-quinolin-2-yl-1,3-benzothiazole
CID 54266473
3-(1,3-benzothiazol-4-yl)pyridine-2,6-diamine
CID 155778547
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole
CID 166336922
4-chloro-1,3-benzothiazole;quinoline
CID 157349883
[4-(1,3-benzothiazol-4-yl)phenyl]methanamine
CID 174795026
1,3-benzothiazole;trihydrochloride
CID 162189976
octakis(1,3-benzothiazole);sulfane
CID 173324926
azane;1,3-benzothiazole
CID 68815700
1,3-benzothiazole;zinc
CID 66588590
4-(9H-carbazol-1-yl)-1,3-benzothiazole
CID 90707677
calcium;1,3-benzothiazole;hydride
CID 174565212
4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,3-benzothiazole
CID 58003581

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole?
The IUPAC name of 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole (CID 141412719) is 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole is c1ccc2nc(-c3cccc4scnc34)c(-c3cccc4scnc34)nc2c1.
What is the InChIKey of 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole?
The InChIKey is UYYCWMZEMNMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4S2/c1-2-8-16-15(7-1)25-21(13-5-3-9-17-19(13)23-11-27-17)22(26-16)14-6-4-10-18-20(14)24-12-28-18/h1-12H.
What are the key properties of 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole?
4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole has a molecular weight of 396.50 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-4-yl)quinoxalin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 141412719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).