(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C17H11BrN4O4S2 — CID 170912814

IUPAC(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Br)cc3)o2)s1
InChIInChI=1S/C17H11BrN4O4S2/c1-28(24,25)17-22-21-16(27-17)20-15(23)11(9-19)8-13-6-7-14(26-13)10-2-4-12(18)5-3-10/h2-8H,1H3,(H,20,21,23)/b11-8-
InChIKeyRIHKZVNZVNRTRU-FLIBITNWSA-N
MW479.34 g/mol
LogP3.51
Rot. Bonds5

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

(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170912814) has the molecular formula C17H11BrN4O4S2 and a molecular weight of 479.34 g/mol. Its IUPAC name is (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170912814
Molecular FormulaC17H11BrN4O4S2
Molecular Weight479.34 g/mol
Exact Mass477.94
IUPAC Name(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Br)cc3)o2)s1
InChIInChI=1S/C17H11BrN4O4S2/c1-28(24,25)17-22-21-16(27-17)20-15(23)11(9-19)8-13-6-7-14(26-13)10-2-4-12(18)5-3-10/h2-8H,1H3,(H,20,21,23)/b11-8-
InChIKeyRIHKZVNZVNRTRU-FLIBITNWSA-N
XLogP3.51
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.51
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(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)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910483
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171332939
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916278
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393568
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
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)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170912563

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170912814) is (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(Br)cc3)o2)s1.
What is the InChIKey of (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is RIHKZVNZVNRTRU-FLIBITNWSA-N. The full InChI is InChI=1S/C17H11BrN4O4S2/c1-28(24,25)17-22-21-16(27-17)20-15(23)11(9-19)8-13-6-7-14(26-13)10-2-4-12(18)5-3-10/h2-8H,1H3,(H,20,21,23)/b11-8-.
What are the key properties of (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 479.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).