(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C18H12N4O5S — CID 170918842

IUPAC(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nccs3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O5S/c1-26-12-2-4-14(15(9-12)22(24)25)16-5-3-13(27-16)8-11(10-19)17(23)21-18-20-6-7-28-18/h2-9H,1H3,(H,20,21,23)/b11-8-
InChIKeyKKYUTRROEAVJKY-FLIBITNWSA-N
MW396.38 g/mol
LogP3.87
Rot. Bonds6

About (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170918842) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID170918842
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC Name(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nccs3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O5S/c1-26-12-2-4-14(15(9-12)22(24)25)16-5-3-13(27-16)8-11(10-19)17(23)21-18-20-6-7-28-18/h2-9H,1H3,(H,20,21,23)/b11-8-
InChIKeyKKYUTRROEAVJKY-FLIBITNWSA-N
XLogP3.87
TPSA131.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.87
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

2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 171333502
(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
(Z)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2275178
2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666
2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333719
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
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
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 17280419
(Z)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918463
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170918842) is (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is COc1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nccs3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is KKYUTRROEAVJKY-FLIBITNWSA-N. The full InChI is InChI=1S/C18H12N4O5S/c1-26-12-2-4-14(15(9-12)22(24)25)16-5-3-13(27-16)8-11(10-19)17(23)21-18-20-6-7-28-18/h2-9H,1H3,(H,20,21,23)/b11-8-.
What are the key properties of (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 396.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170918842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).