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

C23H22N4O3S2 — CID 17381593

IUPAC(E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-23(2,3)18-6-4-16(5-7-18)14-17(15-24)21(28)26-19-8-10-20(11-9-19)32(29,30)27-22-25-12-13-31-22/h4-14H,1-3H3,(H,25,27)(H,26,28)/b17-14+
InChIKeyPXJCANMGPIOVLG-SAPNQHFASA-N
MW466.59 g/mol
LogP4.79
Rot. Bonds6

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

(E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 17381593) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID17381593
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C23H22N4O3S2/c1-23(2,3)18-6-4-16(5-7-18)14-17(15-24)21(28)26-19-8-10-20(11-9-19)32(29,30)27-22-25-12-13-31-22/h4-14H,1-3H3,(H,25,27)(H,26,28)/b17-14+
InChIKeyPXJCANMGPIOVLG-SAPNQHFASA-N
XLogP4.79
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.79
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)-2-cyano-3-(4-propan-2-ylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 19173436
(Z)-2-methyl-3-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1308409
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 17270038
3,3-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 17368902
N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide
CID 3114468
(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7988088
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 22918896
N-[1-(4-bromophenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide
CID 2850748
N-[(Z)-3-oxo-1-phenyl-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]furan-2-carboxamide
CID 2196863
(2S)-2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 783874
4-(2-methylbutan-2-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 166217835

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 17381593) is (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is CC(C)(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is PXJCANMGPIOVLG-SAPNQHFASA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-23(2,3)18-6-4-16(5-7-18)14-17(15-24)21(28)26-19-8-10-20(11-9-19)32(29,30)27-22-25-12-13-31-22/h4-14H,1-3H3,(H,25,27)(H,26,28)/b17-14+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 466.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-cyano-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17381593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).