3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline

C15H14N2OS — CID 107209141

IUPAC3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc(N)ccc1-c1nc2c(C)cccc2s1
InChIInChI=1S/C15H14N2OS/c1-9-4-3-5-13-14(9)17-15(19-13)11-7-6-10(16)8-12(11)18-2/h3-8H,16H2,1-2H3
InChIKeyQMCUGDCAOBLZFC-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.86
Rot. Bonds2

About 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline

3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 107209141) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID107209141
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc(N)ccc1-c1nc2c(C)cccc2s1
InChIInChI=1S/C15H14N2OS/c1-9-4-3-5-13-14(9)17-15(19-13)11-7-6-10(16)8-12(11)18-2/h3-8H,16H2,1-2H3
InChIKeyQMCUGDCAOBLZFC-UHFFFAOYSA-N
XLogP3.86
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-difluorophenyl)-4-methyl-1,3-benzothiazole
CID 174756262
4-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 66836122
4-acridin-9-yl-3-methoxyaniline
CID 21106052
4,6-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 157119634
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
4-chloro-2-(2,4-dimethylphenyl)-1,3-benzothiazole
CID 95910467
1,4-bis(2,6-dimethylphenyl)-2,5-dimethoxybenzene
CID 156631925
2-[2-(4-methyl-1,3-benzothiazol-2-yl)ethyl]aniline
CID 107273677
4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 82472146
4-(7-chloro-1,3-benzoxazol-2-yl)-3-methoxyaniline
CID 107209324
[4-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]methanamine
CID 79146804

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline (CID 107209141) is 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline is COc1cc(N)ccc1-c1nc2c(C)cccc2s1.
What is the InChIKey of 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is QMCUGDCAOBLZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-9-4-3-5-13-14(9)17-15(19-13)11-7-6-10(16)8-12(11)18-2/h3-8H,16H2,1-2H3.
What are the key properties of 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline?
3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 270.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 107209141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).