4-(1,3-benzothiazol-5-yloxy)-3-methylaniline

C14H12N2OS — CID 66937132

IUPAC4-(1,3-benzothiazol-5-yloxy)-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C14H12N2OS/c1-9-6-10(15)2-4-13(9)17-11-3-5-14-12(7-11)16-8-18-14/h2-8H,15H2,1H3
InChIKeyCUPILSNFLZBBOH-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.98
Rot. Bonds2

About 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline

4-(1,3-benzothiazol-5-yloxy)-3-methylaniline (PubChem CID 66937132) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-5-yloxy)-3-methylaniline
PubChem CID66937132
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name4-(1,3-benzothiazol-5-yloxy)-3-methylaniline
SMILESCc1cc(N)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C14H12N2OS/c1-9-6-10(15)2-4-13(9)17-11-3-5-14-12(7-11)16-8-18-14/h2-8H,15H2,1H3
InChIKeyCUPILSNFLZBBOH-UHFFFAOYSA-N
XLogP3.98
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline 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

4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25110752
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212263
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212264
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212367
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
4-(6-Ethoxy-1,3-benzothiazol-2-yl)aniline
CID 2317696
4-(5,6-Dimethoxy-1,3-benzothiazol-2-yl)aniline
CID 10803130
5-Methoxybenzothiazole
CID 12422200
2-[(E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol iodide
CID 16188103
5-Phenylmethoxy-1,3-benzothiazol-2-amine
CID 130565923
3-(5-methoxy-1,3-benzothiazol-2-yl)-N-phenylpyridin-4-amine
CID 134434702
Methyl 2-(4-pyridinyl)-1,3-benzothiazol-5-yl ether
CID 12855468

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline?
The IUPAC name of 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline (CID 66937132) is 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline is Cc1cc(N)ccc1Oc1ccc2scnc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline?
The InChIKey is CUPILSNFLZBBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9-6-10(15)2-4-13(9)17-11-3-5-14-12(7-11)16-8-18-14/h2-8H,15H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline?
4-(1,3-benzothiazol-5-yloxy)-3-methylaniline has a molecular weight of 256.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-5-yloxy)-3-methylaniline is sourced from PubChem (CID 66937132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).