(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

C22H20N4O4S2 — CID 170910333

IUPAC(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3C)cc2)n1
InChIInChI=1S/C22H20N4O4S2/c1-3-32(28,29)22-25-21(31-26-22)24-20(27)18(13-23)12-16-8-10-19(11-9-16)30-14-17-7-5-4-6-15(17)2/h4-12H,3,14H2,1-2H3,(H,24,25,26,27)/b18-12-
InChIKeyCBWNRQOMFSEKLF-PDGQHHTCSA-N
MW468.56 g/mol
LogP3.76
Rot. Bonds8

About (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 170910333) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
PubChem CID170910333
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3C)cc2)n1
InChIInChI=1S/C22H20N4O4S2/c1-3-32(28,29)22-25-21(31-26-22)24-20(27)18(13-23)12-16-8-10-19(11-9-16)30-14-17-7-5-4-6-15(17)2/h4-12H,3,14H2,1-2H3,(H,24,25,26,27)/b18-12-
InChIKeyCBWNRQOMFSEKLF-PDGQHHTCSA-N
XLogP3.76
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.76
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'}

Analyze (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide 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

3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332344
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 171332334
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332426
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 171332302
2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332253
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 171332308
(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-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917412
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170911057
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(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)-3-[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170911136

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 170910333) is (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3C)cc2)n1.
What is the InChIKey of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is CBWNRQOMFSEKLF-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-3-32(28,29)22-25-21(31-26-22)24-20(27)18(13-23)12-16-8-10-19(11-9-16)30-14-17-7-5-4-6-15(17)2/h4-12H,3,14H2,1-2H3,(H,24,25,26,27)/b18-12-.
What are the key properties of (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 468.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 170910333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).