(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

C22H20N4O3S2 — CID 19173436

IUPAC(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C22H20N4O3S2/c1-15(2)17-5-3-16(4-6-17)13-18(14-23)21(27)25-19-7-9-20(10-8-19)31(28,29)26-22-24-11-12-30-22/h3-13,15H,1-2H3,(H,24,26)(H,25,27)/b18-13+
InChIKeyCCINHVXKEZTKRE-QGOAFFKASA-N
MW452.56 g/mol
LogP4.61
Rot. Bonds7

About (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 19173436) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID19173436
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C22H20N4O3S2/c1-15(2)17-5-3-16(4-6-17)13-18(14-23)21(27)25-19-7-9-20(10-8-19)31(28,29)26-22-24-11-12-30-22/h3-13,15H,1-2H3,(H,24,26)(H,25,27)/b18-13+
InChIKeyCCINHVXKEZTKRE-QGOAFFKASA-N
XLogP4.61
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 17381593
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-2-methyl-3-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1308409
2-(4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1015546
3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19221513
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 17270038
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 171332886
(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7988088
ethane;4-hydroxy-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 90981855

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 19173436) is (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is CC(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is CCINHVXKEZTKRE-QGOAFFKASA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-15(2)17-5-3-16(4-6-17)13-18(14-23)21(27)25-19-7-9-20(10-8-19)31(28,29)26-22-24-11-12-30-22/h3-13,15H,1-2H3,(H,24,26)(H,25,27)/b18-13+.
What are the key properties of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 452.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 19173436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).