methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate

C22H14N2O3S2 — CID 6046239

IUPACmethyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)Sc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C22H14N2O3S2/c1-26-21(25)15-8-6-14(7-9-15)19-11-10-16(27-19)12-17(13-23)28-22-24-18-4-2-3-5-20(18)29-22/h2-12H,1H3/b17-12+
InChIKeyLJINLIJOYOJFHC-SFQUDFHCSA-N
MW418.50 g/mol
LogP6.00
Rot. Bonds5

About methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate

methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 6046239) has the molecular formula C22H14N2O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID6046239
Molecular FormulaC22H14N2O3S2
Molecular Weight418.50 g/mol
Exact Mass418.04
IUPAC Namemethyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)Sc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C22H14N2O3S2/c1-26-21(25)15-8-6-14(7-9-15)19-11-10-16(27-19)12-17(13-23)28-22-24-18-4-2-3-5-20(18)29-22/h2-12H,1H3/b17-12+
InChIKeyLJINLIJOYOJFHC-SFQUDFHCSA-N
XLogP6.00
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4040162
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 3827630
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 3262712
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 782487
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 4988699
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 171331777
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 6046239) is methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C(\C#N)Sc3nc4ccccc4s3)o2)cc1.
What is the InChIKey of methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is LJINLIJOYOJFHC-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H14N2O3S2/c1-26-21(25)15-8-6-14(7-9-15)19-11-10-16(27-19)12-17(13-23)28-22-24-18-4-2-3-5-20(18)29-22/h2-12H,1H3/b17-12+.
What are the key properties of methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate?
methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 418.50 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 6046239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).