2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole

C17H17NO2S — CID 843087

IUPAC2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OC(C)C
InChIInChI=1S/C17H17NO2S/c1-11(2)20-14-9-8-12(10-15(14)19-3)17-18-13-6-4-5-7-16(13)21-17/h4-11H,1-3H3
InChIKeyJMXCJLQMLYQQOD-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.76
Rot. Bonds4

About 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole

2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole (PubChem CID 843087) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole
PubChem CID843087
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OC(C)C
InChIInChI=1S/C17H17NO2S/c1-11(2)20-14-9-8-12(10-15(14)19-3)17-18-13-6-4-5-7-16(13)21-17/h4-11H,1-3H3
InChIKeyJMXCJLQMLYQQOD-UHFFFAOYSA-N
XLogP4.76
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole (CID 843087) is 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole is COc1cc(-c2nc3ccccc3s2)ccc1OC(C)C.
What is the InChIKey of 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole?
The InChIKey is JMXCJLQMLYQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11(2)20-14-9-8-12(10-15(14)19-3)17-18-13-6-4-5-7-16(13)21-17/h4-11H,1-3H3.
What are the key properties of 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole?
2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole has a molecular weight of 299.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-propan-2-yloxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 843087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).