4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide

C18H16N2OS2 — CID 101031705

IUPAC4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N2OS2/c21-18(19-11-12-22)14-8-5-13(6-9-14)7-10-17-20-15-3-1-2-4-16(15)23-17/h1-10,22H,11-12H2,(H,19,21)/b10-7+
InChIKeyFFEQACMLZJWOTA-JXMROGBWSA-N
MW340.47 g/mol
LogP4.13
Rot. Bonds5

About 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide (PubChem CID 101031705) has the molecular formula C18H16N2OS2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide
PubChem CID101031705
Molecular FormulaC18H16N2OS2
Molecular Weight340.47 g/mol
Exact Mass340.07
IUPAC Name4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N2OS2/c21-18(19-11-12-22)14-8-5-13(6-9-14)7-10-17-20-15-3-1-2-4-16(15)23-17/h1-10,22H,11-12H2,(H,19,21)/b10-7+
InChIKeyFFEQACMLZJWOTA-JXMROGBWSA-N
XLogP4.13
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid
CID 54330043
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
CID 71374813
N-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enyl]hydroxylamine
CID 142937013
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
2-[(E)-2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 15738670
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide (CID 101031705) is 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide is O=C(NCCS)c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide?
The InChIKey is FFEQACMLZJWOTA-JXMROGBWSA-N. The full InChI is InChI=1S/C18H16N2OS2/c21-18(19-11-12-22)14-8-5-13(6-9-14)7-10-17-20-15-3-1-2-4-16(15)23-17/h1-10,22H,11-12H2,(H,19,21)/b10-7+.
What are the key properties of 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide?
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide has a molecular weight of 340.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 101031705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).