3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole

C21H12ClNS — CID 162691768

IUPAC3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole
SMILESClc1ccc2c(ccc3cc4nc(-c5ccccc5)sc4cc32)c1
InChIInChI=1S/C21H12ClNS/c22-16-8-9-17-14(10-16)6-7-15-11-19-20(12-18(15)17)24-21(23-19)13-4-2-1-3-5-13/h1-12H
InChIKeyDZKHHRATERKLKO-UHFFFAOYSA-N
MW345.85 g/mol
LogP6.92
Rot. Bonds1

About 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole

3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole (PubChem CID 162691768) has the molecular formula C21H12ClNS and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole.

Molecular Properties

Compound Name3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole
PubChem CID162691768
Molecular FormulaC21H12ClNS
Molecular Weight345.85 g/mol
Exact Mass345.04
IUPAC Name3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole
SMILESClc1ccc2c(ccc3cc4nc(-c5ccccc5)sc4cc32)c1
InChIInChI=1S/C21H12ClNS/c22-16-8-9-17-14(10-16)6-7-15-11-19-20(12-18(15)17)24-21(23-19)13-4-2-1-3-5-13/h1-12H
InChIKeyDZKHHRATERKLKO-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'}

Analyze 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine
CID 163724214
2-phenyl-1,3-benzothiazole-5,6-diol
CID 141168347
5-chloro-2-[3-(chloromethyl)phenyl]-1,3-benzothiazole
CID 43303351
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
3-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 43087846
2,6-dichlorophenanthrene
CID 123290984
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole
CID 138646067
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
18-chloropentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 89117403

Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole?
The IUPAC name of 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole (CID 162691768) is 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole.
What is the SMILES notation for 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole?
The canonical SMILES for 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole is Clc1ccc2c(ccc3cc4nc(-c5ccccc5)sc4cc32)c1.
What is the InChIKey of 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole?
The InChIKey is DZKHHRATERKLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNS/c22-16-8-9-17-14(10-16)6-7-15-11-19-20(12-18(15)17)24-21(23-19)13-4-2-1-3-5-13/h1-12H.
What are the key properties of 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole?
3-chloro-9-phenylnaphtho[2,1-f][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 3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole is sourced from PubChem (CID 162691768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).