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

C14H14N4O4S2 — CID 170911451

IUPAC(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCC(C)CS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccco2)n1
InChIInChI=1S/C14H14N4O4S2/c1-9(2)8-24(20,21)14-17-13(23-18-14)16-12(19)10(7-15)6-11-4-3-5-22-11/h3-6,9H,8H2,1-2H3,(H,16,17,18,19)/b10-6-
InChIKeyRNDWGFCDCBHNSA-POHAHGRESA-N
MW366.42 g/mol
LogP2.11
Rot. Bonds6

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

(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (PubChem CID 170911451) has the molecular formula C14H14N4O4S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
PubChem CID170911451
Molecular FormulaC14H14N4O4S2
Molecular Weight366.42 g/mol
Exact Mass366.05
IUPAC Name(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCC(C)CS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccco2)n1
InChIInChI=1S/C14H14N4O4S2/c1-9(2)8-24(20,21)14-17-13(23-18-14)16-12(19)10(7-15)6-11-4-3-5-22-11/h3-6,9H,8H2,1-2H3,(H,16,17,18,19)/b10-6-
InChIKeyRNDWGFCDCBHNSA-POHAHGRESA-N
XLogP2.11
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.11
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

(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-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911926
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912000
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910252
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911839
[4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 170910899
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170910472
(Z)-3-(5-benzylsulfanylfuran-2-yl)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910482
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 170910333
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 171332334

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (CID 170911451) is (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is CC(C)CS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccco2)n1.
What is the InChIKey of (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The InChIKey is RNDWGFCDCBHNSA-POHAHGRESA-N. The full InChI is InChI=1S/C14H14N4O4S2/c1-9(2)8-24(20,21)14-17-13(23-18-14)16-12(19)10(7-15)6-11-4-3-5-22-11/h3-6,9H,8H2,1-2H3,(H,16,17,18,19)/b10-6-.
What are the key properties of (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
(Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(furan-2-yl)-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 170911451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).