2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C17H22N2OS — CID 62132444

IUPAC2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCOc1ccc(-c2nc3c(s2)C(N)CC(C)(C)C3)cc1C
InChIInChI=1S/C17H22N2OS/c1-10-7-11(5-6-14(10)20-4)16-19-13-9-17(2,3)8-12(18)15(13)21-16/h5-7,12H,8-9,18H2,1-4H3
InChIKeyJLDDGLRPWVLMCA-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.10
Rot. Bonds2

About 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 62132444) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID62132444
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCOc1ccc(-c2nc3c(s2)C(N)CC(C)(C)C3)cc1C
InChIInChI=1S/C17H22N2OS/c1-10-7-11(5-6-14(10)20-4)16-19-13-9-17(2,3)8-12(18)15(13)21-16/h5-7,12H,8-9,18H2,1-4H3
InChIKeyJLDDGLRPWVLMCA-UHFFFAOYSA-N
XLogP4.10
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 62132444) is 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is COc1ccc(-c2nc3c(s2)C(N)CC(C)(C)C3)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is JLDDGLRPWVLMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-10-7-11(5-6-14(10)20-4)16-19-13-9-17(2,3)8-12(18)15(13)21-16/h5-7,12H,8-9,18H2,1-4H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 302.44 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62132444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).