[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C22H20N4O7S3 — CID 171332310

IUPAC[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)n1
InChIInChI=1S/C22H20N4O7S3/c1-4-35(28,29)22-25-21(34-26-22)24-20(27)16(13-23)11-15-7-10-18(19(12-15)32-3)33-36(30,31)17-8-5-14(2)6-9-17/h5-12H,4H2,1-3H3,(H,24,25,26,27)
InChIKeyGKNWVHABWWPYCQ-UHFFFAOYSA-N
MW548.62 g/mol
LogP2.96
Rot. Bonds9

About [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 171332310) has the molecular formula C22H20N4O7S3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID171332310
Molecular FormulaC22H20N4O7S3
Molecular Weight548.62 g/mol
Exact Mass548.05
IUPAC Name[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)n1
InChIInChI=1S/C22H20N4O7S3/c1-4-35(28,29)22-25-21(34-26-22)24-20(27)16(13-23)11-15-7-10-18(19(12-15)32-3)33-36(30,31)17-8-5-14(2)6-9-17/h5-12H,4H2,1-3H3,(H,24,25,26,27)
InChIKeyGKNWVHABWWPYCQ-UHFFFAOYSA-N
XLogP2.96
TPSA165.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 171332308
[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 170911217
[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
(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910252
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331986
[4-[(Z)-2-cyano-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] methanesulfonate
CID 170917237
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917166
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918125
2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332138
[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 171332658
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917075
2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332122

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 171332310) is [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)n1.
What is the InChIKey of [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is GKNWVHABWWPYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S3/c1-4-35(28,29)22-25-21(34-26-22)24-20(27)16(13-23)11-15-7-10-18(19(12-15)32-3)33-36(30,31)17-8-5-14(2)6-9-17/h5-12H,4H2,1-3H3,(H,24,25,26,27).
What are the key properties of [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 548.62 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171332310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).