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

C18H12N4O4S — CID 171333507

IUPAC2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2nccs2)o1
InChIInChI=1S/C18H12N4O4S/c1-11-2-3-13(22(24)25)9-15(11)16-5-4-14(26-16)8-12(10-19)17(23)21-18-20-6-7-27-18/h2-9H,1H3,(H,20,21,23)
InChIKeyQIPWMYFSVOPZHT-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.17
Rot. Bonds5

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

2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 171333507) has the molecular formula C18H12N4O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID171333507
Molecular FormulaC18H12N4O4S
Molecular Weight380.39 g/mol
Exact Mass380.06
IUPAC Name2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2nccs2)o1
InChIInChI=1S/C18H12N4O4S/c1-11-2-3-13(22(24)25)9-15(11)16-5-4-14(26-16)8-12(10-19)17(23)21-18-20-6-7-27-18/h2-9H,1H3,(H,20,21,23)
InChIKeyQIPWMYFSVOPZHT-UHFFFAOYSA-N
XLogP4.17
TPSA122.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333538
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917872
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918391
(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918842
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918850
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 17280419
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 171333507) is 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C(=O)Nc2nccs2)o1.
What is the InChIKey of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is QIPWMYFSVOPZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S/c1-11-2-3-13(22(24)25)9-15(11)16-5-4-14(26-16)8-12(10-19)17(23)21-18-20-6-7-27-18/h2-9H,1H3,(H,20,21,23).
What are the key properties of 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 380.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).