5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole

C17H17NS2 — CID 123377831

IUPAC5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole
SMILESCSc1cccc(-c2ccc3sc(C(C)C)nc3c2)c1
InChIInChI=1S/C17H17NS2/c1-11(2)17-18-15-10-13(7-8-16(15)20-17)12-5-4-6-14(9-12)19-3/h4-11H,1-3H3
InChIKeyCDDMAKQXCUOMPV-UHFFFAOYSA-N
MW299.46 g/mol
LogP5.81
Rot. Bonds3

About 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole

5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole (PubChem CID 123377831) has the molecular formula C17H17NS2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole
PubChem CID123377831
Molecular FormulaC17H17NS2
Molecular Weight299.46 g/mol
Exact Mass299.08
IUPAC Name5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole
SMILESCSc1cccc(-c2ccc3sc(C(C)C)nc3c2)c1
InChIInChI=1S/C17H17NS2/c1-11(2)17-18-15-10-13(7-8-16(15)20-17)12-5-4-6-14(9-12)19-3/h4-11H,1-3H3
InChIKeyCDDMAKQXCUOMPV-UHFFFAOYSA-N
XLogP5.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole (CID 123377831) is 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole is CSc1cccc(-c2ccc3sc(C(C)C)nc3c2)c1.
What is the InChIKey of 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole?
The InChIKey is CDDMAKQXCUOMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS2/c1-11(2)17-18-15-10-13(7-8-16(15)20-17)12-5-4-6-14(9-12)19-3/h4-11H,1-3H3.
What are the key properties of 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole?
5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 299.46 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylphenyl)-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 123377831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).