methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C19H14N4O4S2 — CID 171331777

IUPACmethyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nc(SC)ns3)o2)cc1
InChIInChI=1S/C19H14N4O4S2/c1-26-17(25)12-5-3-11(4-6-12)15-8-7-14(27-15)9-13(10-20)16(24)21-18-22-19(28-2)23-29-18/h3-9H,1-2H3,(H,21,22,23,24)
InChIKeyYOQVHOQBAZTHHH-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.85
Rot. Bonds6

About methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 171331777) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID171331777
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Namemethyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nc(SC)ns3)o2)cc1
InChIInChI=1S/C19H14N4O4S2/c1-26-17(25)12-5-3-11(4-6-12)15-8-7-14(27-15)9-13(10-20)16(24)21-18-22-19(28-2)23-29-18/h3-9H,1-2H3,(H,21,22,23,24)
InChIKeyYOQVHOQBAZTHHH-UHFFFAOYSA-N
XLogP3.85
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916278
(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-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 782487
(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
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
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
2-cyano-3-(5-phenylfuran-2-yl)-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332536
2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171333528
(Z)-2-cyano-3-[5-(furan-2-ylmethylsulfanyl)furan-2-yl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918915
(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-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916986
ethyl 3-[5-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170910171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 171331777) is methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3nc(SC)ns3)o2)cc1.
What is the InChIKey of methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is YOQVHOQBAZTHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-26-17(25)12-5-3-11(4-6-12)15-8-7-14(27-15)9-13(10-20)16(24)21-18-22-19(28-2)23-29-18/h3-9H,1-2H3,(H,21,22,23,24).
What are the key properties of methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?
methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 426.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 171331777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).