4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline

C19H20N2OS2 — CID 6031948

IUPAC4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1cc2nc(/C=C/c3ccc(N(C)C)cc3)sc2cc1SC
InChIInChI=1S/C19H20N2OS2/c1-21(2)14-8-5-13(6-9-14)7-10-19-20-15-11-16(22-3)18(23-4)12-17(15)24-19/h5-12H,1-4H3/b10-7+
InChIKeyKACJTYFRTWUNTN-JXMROGBWSA-N
MW356.52 g/mol
LogP5.26
Rot. Bonds5

About 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 6031948) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID6031948
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1cc2nc(/C=C/c3ccc(N(C)C)cc3)sc2cc1SC
InChIInChI=1S/C19H20N2OS2/c1-21(2)14-8-5-13(6-9-14)7-10-19-20-15-11-16(22-3)18(23-4)12-17(15)24-19/h5-12H,1-4H3/b10-7+
InChIKeyKACJTYFRTWUNTN-JXMROGBWSA-N
XLogP5.26
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline (CID 6031948) is 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline is COc1cc2nc(/C=C/c3ccc(N(C)C)cc3)sc2cc1SC.
What is the InChIKey of 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is KACJTYFRTWUNTN-JXMROGBWSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-21(2)14-8-5-13(6-9-14)7-10-19-20-15-11-16(22-3)18(23-4)12-17(15)24-19/h5-12H,1-4H3/b10-7+.
What are the key properties of 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 356.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-methoxy-6-methylsulfanyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 6031948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).