3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C19H14BrN5O4S — CID 171331249

IUPAC3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)C(C#N)=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)s1
InChIInChI=1S/C19H14BrN5O4S/c1-2-3-17-23-24-19(30-17)22-18(26)11(10-21)8-13-5-7-16(29-13)14-6-4-12(25(27)28)9-15(14)20/h4-9H,2-3H2,1H3,(H,22,24,26)
InChIKeyXUFDDAHLOFJPML-UHFFFAOYSA-N
MW488.32 g/mol
LogP4.97
Rot. Bonds7

About 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171331249) has the molecular formula C19H14BrN5O4S and a molecular weight of 488.32 g/mol. Its IUPAC name is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171331249
Molecular FormulaC19H14BrN5O4S
Molecular Weight488.32 g/mol
Exact Mass486.99
IUPAC Name3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)C(C#N)=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)s1
InChIInChI=1S/C19H14BrN5O4S/c1-2-3-17-23-24-19(30-17)22-18(26)11(10-21)8-13-5-7-16(29-13)14-6-4-12(25(27)28)9-15(14)20/h4-9H,2-3H2,1H3,(H,22,24,26)
InChIKeyXUFDDAHLOFJPML-UHFFFAOYSA-N
XLogP4.97
TPSA134.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 54.97
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

(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
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
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
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
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
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 170918658
(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
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-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918850

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171331249) is 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)C(C#N)=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)s1.
What is the InChIKey of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is XUFDDAHLOFJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O4S/c1-2-3-17-23-24-19(30-17)22-18(26)11(10-21)8-13-5-7-16(29-13)14-6-4-12(25(27)28)9-15(14)20/h4-9H,2-3H2,1H3,(H,22,24,26).
What are the key properties of 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 488.32 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).