2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole

C17H15NOS2 — CID 60603984

IUPAC2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)ccc1SC
InChIInChI=1S/C17H15NOS2/c1-19-14-11-12(7-9-16(14)20-2)8-10-17-18-13-5-3-4-6-15(13)21-17/h3-11H,1-2H3/b10-8+
InChIKeyRVLDJKWOZGNBEY-CSKARUKUSA-N
MW313.45 g/mol
LogP5.20
Rot. Bonds4

About 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 60603984) has the molecular formula C17H15NOS2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
PubChem CID60603984
Molecular FormulaC17H15NOS2
Molecular Weight313.45 g/mol
Exact Mass313.06
IUPAC Name2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3ccccc3s2)ccc1SC
InChIInChI=1S/C17H15NOS2/c1-19-14-11-12(7-9-16(14)20-2)8-10-17-18-13-5-3-4-6-15(13)21-17/h3-11H,1-2H3/b10-8+
InChIKeyRVLDJKWOZGNBEY-CSKARUKUSA-N
XLogP5.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
4-[5-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl]sulfonylmorpholine
CID 2988638
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole (CID 60603984) is 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole is COc1cc(/C=C/c2nc3ccccc3s2)ccc1SC.
What is the InChIKey of 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is RVLDJKWOZGNBEY-CSKARUKUSA-N. The full InChI is InChI=1S/C17H15NOS2/c1-19-14-11-12(7-9-16(14)20-2)8-10-17-18-13-5-3-4-6-15(13)21-17/h3-11H,1-2H3/b10-8+.
What are the key properties of 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 313.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 60603984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).