6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one

C17H18N2O3S — CID 22433828

IUPAC6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one
SMILESCOc1ccc(CNc2ccc3c(c2)sc(=O)n3C)cc1OC
InChIInChI=1S/C17H18N2O3S/c1-19-13-6-5-12(9-16(13)23-17(19)20)18-10-11-4-7-14(21-2)15(8-11)22-3/h4-9,18H,10H2,1-3H3
InChIKeyRAXXHVLNWYRAGL-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.23
Rot. Bonds5

About 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one

6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 22433828) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one
PubChem CID22433828
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one
SMILESCOc1ccc(CNc2ccc3c(c2)sc(=O)n3C)cc1OC
InChIInChI=1S/C17H18N2O3S/c1-19-13-6-5-12(9-16(13)23-17(19)20)18-10-11-4-7-14(21-2)15(8-11)22-3/h4-9,18H,10H2,1-3H3
InChIKeyRAXXHVLNWYRAGL-UHFFFAOYSA-N
XLogP3.23
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 46352398
2-(4-methoxy-3-methylphenyl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100535827
N-[(3,4-dimethoxyphenyl)methyl]-1-methylindol-5-amine
CID 82538657
4-methoxy-2,5-dimethyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 100536303
1-(2-methoxyphenyl)-3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)urea
CID 100536950
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2,3-dihydroindol-5-amine
CID 82538656
3,4-dimethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936284
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 964328
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
2,2-dimethyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 22577330
5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one
CID 138591380

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one (CID 22433828) is 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one is COc1ccc(CNc2ccc3c(c2)sc(=O)n3C)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is RAXXHVLNWYRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-19-13-6-5-12(9-16(13)23-17(19)20)18-10-11-4-7-14(21-2)15(8-11)22-3/h4-9,18H,10H2,1-3H3.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one?
6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 330.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 22433828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).