[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate

C21H15FN4O5S2 — CID 170914636

IUPAC[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
SMILESCCS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C21H15FN4O5S2/c1-2-33(29,30)21-26-25-20(32-21)24-18(27)15(12-23)11-13-3-9-17(10-4-13)31-19(28)14-5-7-16(22)8-6-14/h3-11H,2H2,1H3,(H,24,25,27)/b15-11-
InChIKeySPRJRSDNKFFTDI-PTNGSMBKSA-N
MW486.51 g/mol
LogP3.24
Rot. Bonds7

About [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate

[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate (PubChem CID 170914636) has the molecular formula C21H15FN4O5S2 and a molecular weight of 486.51 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
PubChem CID170914636
Molecular FormulaC21H15FN4O5S2
Molecular Weight486.51 g/mol
Exact Mass486.05
IUPAC Name[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
SMILESCCS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C21H15FN4O5S2/c1-2-33(29,30)21-26-25-20(32-21)24-18(27)15(12-23)11-13-3-9-17(10-4-13)31-19(28)14-5-7-16(22)8-6-14/h3-11H,2H2,1H3,(H,24,25,27)/b15-11-
InChIKeySPRJRSDNKFFTDI-PTNGSMBKSA-N
XLogP3.24
TPSA139.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.24
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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 170914670
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 171332886
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide
CID 171332945
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171332939
[4-[2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 171332954
[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate
CID 170913390
[2-bromo-4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 170913876
[2-bromo-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 171332808
[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 170913554
(Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913469
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332869
2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2792674

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate (CID 170914636) is [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate is CCS(=O)(=O)c1nnc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)s1.
What is the InChIKey of [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
The InChIKey is SPRJRSDNKFFTDI-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H15FN4O5S2/c1-2-33(29,30)21-26-25-20(32-21)24-18(27)15(12-23)11-13-3-9-17(10-4-13)31-19(28)14-5-7-16(22)8-6-14/h3-11H,2H2,1H3,(H,24,25,27)/b15-11-.
What are the key properties of [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate?
[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate has a molecular weight of 486.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 170914636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).