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

C20H17N5O4S — CID 170917872

IUPAC(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)s1
InChIInChI=1S/C20H17N5O4S/c1-3-4-18-23-24-20(30-18)22-19(26)13(11-21)9-15-7-8-17(29-15)16-10-14(25(27)28)6-5-12(16)2/h5-10H,3-4H2,1-2H3,(H,22,24,26)/b13-9-
InChIKeyZVWGOIBLBCLKKK-LCYFTJDESA-N
MW423.45 g/mol
LogP4.51
Rot. Bonds7

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

(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170917872) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170917872
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)s1
InChIInChI=1S/C20H17N5O4S/c1-3-4-18-23-24-20(30-18)22-19(26)13(11-21)9-15-7-8-17(29-15)16-10-14(25(27)28)6-5-12(16)2/h5-10H,3-4H2,1-2H3,(H,22,24,26)/b13-9-
InChIKeyZVWGOIBLBCLKKK-LCYFTJDESA-N
XLogP4.51
TPSA134.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.51
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

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
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-(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-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918850
(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
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (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) is (Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)s1.
What is the InChIKey of (Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ZVWGOIBLBCLKKK-LCYFTJDESA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-3-4-18-23-24-20(30-18)22-19(26)13(11-21)9-15-7-8-17(29-15)16-10-14(25(27)28)6-5-12(16)2/h5-10H,3-4H2,1-2H3,(H,22,24,26)/b13-9-.
What are the key properties of (Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 423.45 g/mol, XLogP of 4.51, 7 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-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170917872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).