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

C17H19NS2 — CID 58185511

IUPAC2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole
SMILESCC(C)c1ccc(-c2ccc3sc(C(C)C)nc3c2)s1
InChIInChI=1S/C17H19NS2/c1-10(2)14-7-8-15(19-14)12-5-6-16-13(9-12)18-17(20-16)11(3)4/h5-11H,1-4H3
InChIKeyKSQQOQGREONDQR-UHFFFAOYSA-N
MW301.48 g/mol
LogP6.27
Rot. Bonds3

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

2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole (PubChem CID 58185511) has the molecular formula C17H19NS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole
PubChem CID58185511
Molecular FormulaC17H19NS2
Molecular Weight301.48 g/mol
Exact Mass301.10
IUPAC Name2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole
SMILESCC(C)c1ccc(-c2ccc3sc(C(C)C)nc3c2)s1
InChIInChI=1S/C17H19NS2/c1-10(2)14-7-8-15(19-14)12-5-6-16-13(9-12)18-17(20-16)11(3)4/h5-11H,1-4H3
InChIKeyKSQQOQGREONDQR-UHFFFAOYSA-N
XLogP6.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole (CID 58185511) is 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole is CC(C)c1ccc(-c2ccc3sc(C(C)C)nc3c2)s1.
What is the InChIKey of 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole?
The InChIKey is KSQQOQGREONDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS2/c1-10(2)14-7-8-15(19-14)12-5-6-16-13(9-12)18-17(20-16)11(3)4/h5-11H,1-4H3.
What are the key properties of 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole?
2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole has a molecular weight of 301.48 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 58185511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).