(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile

C21H14N2O2S — CID 7172716

IUPAC(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccco4)cs3)o2)cc1
InChIInChI=1S/C21H14N2O2S/c1-14-4-6-15(7-5-14)19-9-8-17(25-19)11-16(12-22)21-23-18(13-26-21)20-3-2-10-24-20/h2-11,13H,1H3/b16-11+
InChIKeyCATILBIRMISJEL-LFIBNONCSA-N
MW358.42 g/mol
LogP6.04
Rot. Bonds4

About (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile

(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 7172716) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile
PubChem CID7172716
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccco4)cs3)o2)cc1
InChIInChI=1S/C21H14N2O2S/c1-14-4-6-15(7-5-14)19-9-8-17(25-19)11-16(12-22)21-23-18(13-26-21)20-3-2-10-24-20/h2-11,13H,1H3/b16-11+
InChIKeyCATILBIRMISJEL-LFIBNONCSA-N
XLogP6.04
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3444689
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736358
(E)-3-[5-(4-methylphenyl)furan-2-yl]-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864081
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 18864012
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 18864040
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736357
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864013
(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6295337
3-(5-methylfuran-2-yl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2841121
(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18864033
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6029110
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6199422

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile (CID 7172716) is (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccco4)cs3)o2)cc1.
What is the InChIKey of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is CATILBIRMISJEL-LFIBNONCSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-14-4-6-15(7-5-14)19-9-8-17(25-19)11-16(12-22)21-23-18(13-26-21)20-3-2-10-24-20/h2-11,13H,1H3/b16-11+.
What are the key properties of (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 358.42 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 7172716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).