2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline

C17H18N2O3S — CID 57403687

IUPAC2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc2nc(-c3cccc(N)c3C)sc2c(OC)c1OC
InChIInChI=1S/C17H18N2O3S/c1-9-10(6-5-7-11(9)18)17-19-12-8-13(20-2)14(21-3)15(22-4)16(12)23-17/h5-8H,18H2,1-4H3
InChIKeyLFWSDFOMBMSJRD-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.88
Rot. Bonds4

About 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline

2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline (PubChem CID 57403687) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline
PubChem CID57403687
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc2nc(-c3cccc(N)c3C)sc2c(OC)c1OC
InChIInChI=1S/C17H18N2O3S/c1-9-10(6-5-7-11(9)18)17-19-12-8-13(20-2)14(21-3)15(22-4)16(12)23-17/h5-8H,18H2,1-4H3
InChIKeyLFWSDFOMBMSJRD-UHFFFAOYSA-N
XLogP3.88
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline (CID 57403687) is 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline is COc1cc2nc(-c3cccc(N)c3C)sc2c(OC)c1OC.
What is the InChIKey of 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline?
The InChIKey is LFWSDFOMBMSJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-9-10(6-5-7-11(9)18)17-19-12-8-13(20-2)14(21-3)15(22-4)16(12)23-17/h5-8H,18H2,1-4H3.
What are the key properties of 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline?
2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline has a molecular weight of 330.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 57403687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).