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

C21H17ClN4O4S2 — CID 171332344

IUPAC3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H17ClN4O4S2/c1-2-32(28,29)21-25-20(31-26-21)24-19(27)16(12-23)11-14-7-9-17(10-8-14)30-13-15-5-3-4-6-18(15)22/h3-11H,2,13H2,1H3,(H,24,25,26,27)
InChIKeyILZWQBPJUFAXKJ-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.11
Rot. Bonds8

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

3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332344) has the molecular formula C21H17ClN4O4S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID171332344
Molecular FormulaC21H17ClN4O4S2
Molecular Weight488.98 g/mol
Exact Mass488.04
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3Cl)cc2)n1
InChIInChI=1S/C21H17ClN4O4S2/c1-2-32(28,29)21-25-20(31-26-21)24-19(27)16(12-23)11-14-7-9-17(10-8-14)30-13-15-5-3-4-6-18(15)22/h3-11H,2,13H2,1H3,(H,24,25,26,27)
InChIKeyILZWQBPJUFAXKJ-UHFFFAOYSA-N
XLogP4.11
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.11
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-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
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332426
(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910252
(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
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
(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
2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332253
[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-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 171332308
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4197205
2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332099

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332344) is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3Cl)cc2)n1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is ILZWQBPJUFAXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S2/c1-2-32(28,29)21-25-20(31-26-21)24-19(27)16(12-23)11-14-7-9-17(10-8-14)30-13-15-5-3-4-6-18(15)22/h3-11H,2,13H2,1H3,(H,24,25,26,27).
What are the key properties of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 488.98 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).