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'}

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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).