8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole

C21H12ClNS — CID 174323293

IUPAC8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole
SMILESClc1cccc2c1ccc1ccc3sc(-c4ccccc4)nc3c12
InChIInChI=1S/C21H12ClNS/c22-17-8-4-7-16-15(17)11-9-13-10-12-18-20(19(13)16)23-21(24-18)14-5-2-1-3-6-14/h1-12H
InChIKeyKROVELIZXCTHHW-UHFFFAOYSA-N
MW345.85 g/mol
LogP6.92
Rot. Bonds1

About 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole

8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole (PubChem CID 174323293) has the molecular formula C21H12ClNS and a molecular weight of 345.85 g/mol. Its IUPAC name is 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole
PubChem CID174323293
Molecular FormulaC21H12ClNS
Molecular Weight345.85 g/mol
Exact Mass345.04
IUPAC Name8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole
SMILESClc1cccc2c1ccc1ccc3sc(-c4ccccc4)nc3c12
InChIInChI=1S/C21H12ClNS/c22-17-8-4-7-16-15(17)11-9-13-10-12-18-20(19(13)16)23-21(24-18)14-5-2-1-3-6-14/h1-12H
InChIKeyKROVELIZXCTHHW-UHFFFAOYSA-N
XLogP6.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 126614324
2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-amine
CID 129095754
4-chloro-2-(4-phenylphenyl)-1,3-benzothiazole
CID 50850199
9-chloro-2-phenyl-10,11-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 163652443
2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)naphtho[1,2-e][1,3]benzothiazole
CID 129095223
8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167124525
N,N-dinaphthalen-2-yl-2-(4-propan-2-ylphenyl)naphtho[1,2-e][1,3]benzothiazol-10-amine
CID 176877802
9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e][1,3]benzothiazole
CID 159319069
4-chloro-2-(4-iodophenyl)-1,3-benzothiazole
CID 95910617
N-(4-dibenzofuran-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-8-amine
CID 167124225
4,5-dimethyl-2-phenyl-1,3-benzothiazole
CID 141364490
7-(3-dibenzofuran-4-ylphenyl)-2-phenylbenzo[e][1,3]benzothiazole
CID 138633704

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole (CID 174323293) is 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole is Clc1cccc2c1ccc1ccc3sc(-c4ccccc4)nc3c12.
What is the InChIKey of 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is KROVELIZXCTHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNS/c22-17-8-4-7-16-15(17)11-9-13-10-12-18-20(19(13)16)23-21(24-18)14-5-2-1-3-6-14/h1-12H.
What are the key properties of 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole?
8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 345.85 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 174323293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).