(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide

C20H16ClFN4O2S — CID 170918658

IUPAC(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESCCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)s1
InChIInChI=1S/C20H16ClFN4O2S/c1-2-3-4-18-25-26-20(29-18)24-19(27)13(11-23)9-14-6-8-17(28-14)12-5-7-16(22)15(21)10-12/h5-10H,2-4H2,1H3,(H,24,26,27)/b13-9-
InChIKeyXOEBLPUKHXDGBP-LCYFTJDESA-N
MW430.89 g/mol
LogP5.48
Rot. Bonds7

About (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide

(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 170918658) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
PubChem CID170918658
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESCCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)s1
InChIInChI=1S/C20H16ClFN4O2S/c1-2-3-4-18-25-26-20(29-18)24-19(27)13(11-23)9-14-6-8-17(28-14)12-5-7-16(22)15(21)10-12/h5-10H,2-4H2,1H3,(H,24,26,27)/b13-9-
InChIKeyXOEBLPUKHXDGBP-LCYFTJDESA-N
XLogP5.48
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(Z)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911072
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
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914452
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170918639
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916158
methyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170918788
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-ethylprop-2-enamide
CID 34314256
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333095
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 1194638

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (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) is (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)s1.
What is the InChIKey of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is XOEBLPUKHXDGBP-LCYFTJDESA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c1-2-3-4-18-25-26-20(29-18)24-19(27)13(11-23)9-14-6-8-17(28-14)12-5-7-16(22)15(21)10-12/h5-10H,2-4H2,1H3,(H,24,26,27)/b13-9-.
What are the key properties of (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 430.89 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 170918658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).