4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline

C33H23N3S — CID 139313388

IUPAC4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline
SMILESCc1cccc(-c2nc3ccc(-c4cccc5nc(-c6ccc(N)cc6)c6ccccc6c45)cc3s2)c1
InChIInChI=1S/C33H23N3S/c1-20-6-4-7-23(18-20)33-36-28-17-14-22(19-30(28)37-33)25-10-5-11-29-31(25)26-8-2-3-9-27(26)32(35-29)21-12-15-24(34)16-13-21/h2-19H,34H2,1H3
InChIKeyKWTOTAYIZFTGNY-UHFFFAOYSA-N
MW493.64 g/mol
LogP8.89
Rot. Bonds3

About 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline

4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline (PubChem CID 139313388) has the molecular formula C33H23N3S and a molecular weight of 493.64 g/mol. Its IUPAC name is 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline.

Molecular Properties

Compound Name4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline
PubChem CID139313388
Molecular FormulaC33H23N3S
Molecular Weight493.64 g/mol
Exact Mass493.16
IUPAC Name4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline
SMILESCc1cccc(-c2nc3ccc(-c4cccc5nc(-c6ccc(N)cc6)c6ccccc6c45)cc3s2)c1
InChIInChI=1S/C33H23N3S/c1-20-6-4-7-23(18-20)33-36-28-17-14-22(19-30(28)37-33)25-10-5-11-29-31(25)26-8-2-3-9-27(26)32(35-29)21-12-15-24(34)16-13-21/h2-19H,34H2,1H3
InChIKeyKWTOTAYIZFTGNY-UHFFFAOYSA-N
XLogP8.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline 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

3-[6-[6-(4-aminophenyl)phenanthridin-1-yl]-1,3-benzothiazol-2-yl]aniline
CID 138749726
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
6-(3-methylphenyl)-1,3-benzothiazol-2-amine
CID 143885488
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
2-(3-methylphenyl)-1,3-benzothiazol-7-amine
CID 82231870
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole
CID 59412760
2-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-6-phenyl-1,3-benzothiazole
CID 146513437
2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
CID 113461111
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6,10-diphenylphenanthridine
CID 146548601
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline?
The IUPAC name of 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline (CID 139313388) is 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline.
What is the SMILES notation for 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline?
The canonical SMILES for 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline is Cc1cccc(-c2nc3ccc(-c4cccc5nc(-c6ccc(N)cc6)c6ccccc6c45)cc3s2)c1.
What is the InChIKey of 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline?
The InChIKey is KWTOTAYIZFTGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3S/c1-20-6-4-7-23(18-20)33-36-28-17-14-22(19-30(28)37-33)25-10-5-11-29-31(25)26-8-2-3-9-27(26)32(35-29)21-12-15-24(34)16-13-21/h2-19H,34H2,1H3.
What are the key properties of 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline?
4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline has a molecular weight of 493.64 g/mol, XLogP of 8.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-methylphenyl)-1,3-benzothiazol-6-yl]phenanthridin-6-yl]aniline is sourced from PubChem (CID 139313388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).