2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline

C18H16N2S — CID 115419375

IUPAC2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline
SMILESCC1Cc2sc(-c3ccccc3N)nc2-c2ccccc21
InChIInChI=1S/C18H16N2S/c1-11-10-16-17(13-7-3-2-6-12(11)13)20-18(21-16)14-8-4-5-9-15(14)19/h2-9,11H,10,19H2,1H3
InChIKeyHOTWNZDSJCZQGQ-UHFFFAOYSA-N
MW292.41 g/mol
LogP4.72
Rot. Bonds1

About 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline

2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline (PubChem CID 115419375) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline
PubChem CID115419375
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline
SMILESCC1Cc2sc(-c3ccccc3N)nc2-c2ccccc21
InChIInChI=1S/C18H16N2S/c1-11-10-16-17(13-7-3-2-6-12(11)13)20-18(21-16)14-8-4-5-9-15(14)19/h2-9,11H,10,19H2,1H3
InChIKeyHOTWNZDSJCZQGQ-UHFFFAOYSA-N
XLogP4.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419355
2-methyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419349
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)butan-2-amine
CID 115419351
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanoic acid
CID 112741818
5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
CID 115419359
5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
CID 115419371
2-(7-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)aniline
CID 79371581
(7R)-7-methylbicyclo[4.2.0]octa-1(6),2,4-trien-2-amine
CID 125469550
3-chloro-6-methyl-5,6-dihydrobenzo[h]cinnoline
CID 115419533
6-methyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinazoline
CID 102255496
2,4-dichloro-6-methyl-5,6-dihydrobenzo[h]quinazoline
CID 115420771
1-methyl-3-methylidene-1,2-dihydroindene
CID 59797400

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline?
The IUPAC name of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline (CID 115419375) is 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline?
The canonical SMILES for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline is CC1Cc2sc(-c3ccccc3N)nc2-c2ccccc21.
What is the InChIKey of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline?
The InChIKey is HOTWNZDSJCZQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-11-10-16-17(13-7-3-2-6-12(11)13)20-18(21-16)14-8-4-5-9-15(14)19/h2-9,11H,10,19H2,1H3.
What are the key properties of 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline?
2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline has a molecular weight of 292.41 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)aniline is sourced from PubChem (CID 115419375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).