(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C18H12N4O5S — CID 17280419

IUPAC(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nccs1
InChIInChI=1S/C18H12N4O5S/c19-10-12(17(23)21-18-20-7-8-28-18)9-15-5-6-16(27-15)11-26-14-3-1-13(2-4-14)22(24)25/h1-9H,11H2,(H,20,21,23)/b12-9+
InChIKeyBPSSYYTWGQJGDO-FMIVXFBMSA-N
MW396.38 g/mol
LogP3.77
Rot. Bonds7

About (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 17280419) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID17280419
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC Name(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nccs1
InChIInChI=1S/C18H12N4O5S/c19-10-12(17(23)21-18-20-7-8-28-18)9-15-5-6-16(27-15)11-26-14-3-1-13(2-4-14)22(24)25/h1-9H,11H2,(H,20,21,23)/b12-9+
InChIKeyBPSSYYTWGQJGDO-FMIVXFBMSA-N
XLogP3.77
TPSA131.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 17270038
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918692
2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 171333507
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-2-cyano-N-(3-cyanothiophen-2-yl)prop-2-enamide
CID 17280923
(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918842
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7971344
(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-enamide
CID 17280922
(E)-2-(benzenesulfonyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-enenitrile
CID 2210134
(E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 17380784
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333522

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 17280419) is (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nccs1.
What is the InChIKey of (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is BPSSYYTWGQJGDO-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H12N4O5S/c19-10-12(17(23)21-18-20-7-8-28-18)9-15-5-6-16(27-15)11-26-14-3-1-13(2-4-14)22(24)25/h1-9H,11H2,(H,20,21,23)/b12-9+.
What are the key properties of (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 396.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 17280419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).