(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C13H11BrN4O4S2 — CID 170912000

IUPAC(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCC(C)S(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(Br)o2)n1
InChIInChI=1S/C13H11BrN4O4S2/c1-7(2)24(20,21)13-17-12(23-18-13)16-11(19)8(6-15)5-9-3-4-10(14)22-9/h3-5,7H,1-2H3,(H,16,17,18,19)/b8-5-
InChIKeyKUOPLWVLNKFECL-YVMONPNESA-N
MW431.29 g/mol
LogP2.62
Rot. Bonds5

About (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170912000) has the molecular formula C13H11BrN4O4S2 and a molecular weight of 431.29 g/mol. Its IUPAC name is (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170912000
Molecular FormulaC13H11BrN4O4S2
Molecular Weight431.29 g/mol
Exact Mass429.94
IUPAC Name(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCC(C)S(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(Br)o2)n1
InChIInChI=1S/C13H11BrN4O4S2/c1-7(2)24(20,21)13-17-12(23-18-13)16-11(19)8(6-15)5-9-3-4-10(14)22-9/h3-5,7H,1-2H3,(H,16,17,18,19)/b8-5-
InChIKeyKUOPLWVLNKFECL-YVMONPNESA-N
XLogP2.62
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.62
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'}

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Related Compounds

2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
[4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 171332570
(Z)-2-cyano-3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170911536
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917583
(Z)-2-cyano-3-[5-(4-methylphenyl)sulfanylfuran-2-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911223
(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911451
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-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170912080
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912466
(Z)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916986
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170912000) is (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CC(C)S(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(Br)o2)n1.
What is the InChIKey of (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is KUOPLWVLNKFECL-YVMONPNESA-N. The full InChI is InChI=1S/C13H11BrN4O4S2/c1-7(2)24(20,21)13-17-12(23-18-13)16-11(19)8(6-15)5-9-3-4-10(14)22-9/h3-5,7H,1-2H3,(H,16,17,18,19)/b8-5-.
What are the key properties of (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 431.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170912000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).