3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline

C16H16N2S — CID 63021388

IUPAC3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2sc(-c3cc(N)cc(C)c3C)nc2c1
InChIInChI=1S/C16H16N2S/c1-9-4-5-15-14(6-9)18-16(19-15)13-8-12(17)7-10(2)11(13)3/h4-8H,17H2,1-3H3
InChIKeySGKLPWJRNOPOCQ-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.47
Rot. Bonds1

About 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline

3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 63021388) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
PubChem CID63021388
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline
SMILESCc1ccc2sc(-c3cc(N)cc(C)c3C)nc2c1
InChIInChI=1S/C16H16N2S/c1-9-4-5-15-14(6-9)18-16(19-15)13-8-12(17)7-10(2)11(13)3/h4-8H,17H2,1-3H3
InChIKeySGKLPWJRNOPOCQ-UHFFFAOYSA-N
XLogP4.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline (CID 63021388) is 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline is Cc1ccc2sc(-c3cc(N)cc(C)c3C)nc2c1.
What is the InChIKey of 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
The InChIKey is SGKLPWJRNOPOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-9-4-5-15-14(6-9)18-16(19-15)13-8-12(17)7-10(2)11(13)3/h4-8H,17H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline?
3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 268.38 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 63021388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).