5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole

C15H17Cl2NOS — CID 154946751

IUPAC5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1nc2cc(Cl)c(OCC3CCC3)c(Cl)c2s1
InChIInChI=1S/C15H17Cl2NOS/c1-8(2)15-18-11-6-10(16)13(12(17)14(11)20-15)19-7-9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3
InChIKeyKYLUOBKKPGKMBH-UHFFFAOYSA-N
MW330.28 g/mol
LogP5.91
Rot. Bonds4

About 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole

5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole (PubChem CID 154946751) has the molecular formula C15H17Cl2NOS and a molecular weight of 330.28 g/mol. Its IUPAC name is 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole
PubChem CID154946751
Molecular FormulaC15H17Cl2NOS
Molecular Weight330.28 g/mol
Exact Mass329.04
IUPAC Name5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1nc2cc(Cl)c(OCC3CCC3)c(Cl)c2s1
InChIInChI=1S/C15H17Cl2NOS/c1-8(2)15-18-11-6-10(16)13(12(17)14(11)20-15)19-7-9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3
InChIKeyKYLUOBKKPGKMBH-UHFFFAOYSA-N
XLogP5.91
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.28
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole (CID 154946751) is 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole is CC(C)c1nc2cc(Cl)c(OCC3CCC3)c(Cl)c2s1.
What is the InChIKey of 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole?
The InChIKey is KYLUOBKKPGKMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NOS/c1-8(2)15-18-11-6-10(16)13(12(17)14(11)20-15)19-7-9-4-3-5-9/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole?
5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 330.28 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-6-(cyclobutylmethoxy)-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 154946751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).