3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole

C16H17NS — CID 71090967

IUPAC3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole
SMILESCc1ccc(C2=NC3(C)C=CC=CC3(C)S2)cc1
InChIInChI=1S/C16H17NS/c1-12-6-8-13(9-7-12)14-17-15(2)10-4-5-11-16(15,3)18-14/h4-11H,1-3H3
InChIKeyMUBQTNDFSZLGQI-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.13
Rot. Bonds1

About 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole

3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole (PubChem CID 71090967) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole
PubChem CID71090967
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole
SMILESCc1ccc(C2=NC3(C)C=CC=CC3(C)S2)cc1
InChIInChI=1S/C16H17NS/c1-12-6-8-13(9-7-12)14-17-15(2)10-4-5-11-16(15,3)18-14/h4-11H,1-3H3
InChIKeyMUBQTNDFSZLGQI-UHFFFAOYSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole?
The IUPAC name of 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole (CID 71090967) is 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole?
The canonical SMILES for 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole is Cc1ccc(C2=NC3(C)C=CC=CC3(C)S2)cc1.
What is the InChIKey of 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole?
The InChIKey is MUBQTNDFSZLGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-12-6-8-13(9-7-12)14-17-15(2)10-4-5-11-16(15,3)18-14/h4-11H,1-3H3.
What are the key properties of 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole?
3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole has a molecular weight of 255.39 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 71090967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).