2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole

C17H15NS2 — CID 177393571

IUPAC2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
SMILESCS/C(=C/c1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C17H15NS2/c1-12-7-9-13(10-8-12)16(19-2)11-17-18-14-5-3-4-6-15(14)20-17/h3-11H,1-2H3/b16-11+
InChIKeyKJHHHOIITMQQRS-LFIBNONCSA-N
MW297.45 g/mol
LogP5.47
Rot. Bonds3

About 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole

2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole (PubChem CID 177393571) has the molecular formula C17H15NS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
PubChem CID177393571
Molecular FormulaC17H15NS2
Molecular Weight297.45 g/mol
Exact Mass297.06
IUPAC Name2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole
SMILESCS/C(=C/c1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C17H15NS2/c1-12-7-9-13(10-8-12)16(19-2)11-17-18-14-5-3-4-6-15(14)20-17/h3-11H,1-2H3/b16-11+
InChIKeyKJHHHOIITMQQRS-LFIBNONCSA-N
XLogP5.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazole
CID 154089216
2-(2,2-dibromoethenyl)-1,3-benzothiazole
CID 139773786
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
2-[2-(4-propan-2-yloxyphenyl)prop-1-enyl]-1,3-benzothiazole
CID 154383232
2-(1,3-benzothiazol-2-yl)-1-[4-(trichloromethyl)phenyl]ethenol
CID 173391309
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 38285207
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 89138526
2-[(E)-2-(4-methylphenyl)ethenyl]sulfanyl-1,3-benzothiazole
CID 6296621

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole (CID 177393571) is 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole is CS/C(=C/c1nc2ccccc2s1)c1ccc(C)cc1.
What is the InChIKey of 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole?
The InChIKey is KJHHHOIITMQQRS-LFIBNONCSA-N. The full InChI is InChI=1S/C17H15NS2/c1-12-7-9-13(10-8-12)16(19-2)11-17-18-14-5-3-4-6-15(14)20-17/h3-11H,1-2H3/b16-11+.
What are the key properties of 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole?
2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole has a molecular weight of 297.45 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylphenyl)-2-methylsulfanylethenyl]-1,3-benzothiazole is sourced from PubChem (CID 177393571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).