2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole

C19H19NOS — CID 154383232

IUPAC2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole
SMILESCC(=Cc1nc2ccccc2s1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H19NOS/c1-13(2)21-16-10-8-15(9-11-16)14(3)12-19-20-17-6-4-5-7-18(17)22-19/h4-13H,1-3H3
InChIKeyLKMNTFNWMSWORB-UHFFFAOYSA-N
MW309.43 g/mol
LogP5.64
Rot. Bonds4

About 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole

2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole (PubChem CID 154383232) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole
PubChem CID154383232
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole
SMILESCC(=Cc1nc2ccccc2s1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H19NOS/c1-13(2)21-16-10-8-15(9-11-16)14(3)12-19-20-17-6-4-5-7-18(17)22-19/h4-13H,1-3H3
InChIKeyLKMNTFNWMSWORB-UHFFFAOYSA-N
XLogP5.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole (CID 154383232) is 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole is CC(=Cc1nc2ccccc2s1)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole?
The InChIKey is LKMNTFNWMSWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-13(2)21-16-10-8-15(9-11-16)14(3)12-19-20-17-6-4-5-7-18(17)22-19/h4-13H,1-3H3.
What are the key properties of 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole?
2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole has a molecular weight of 309.43 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole is sourced from PubChem (CID 154383232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).