(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide

C23H25N3O4S2 — CID 16598565

IUPAC(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cs1
InChIInChI=1S/C23H25N3O4S2/c1-16(2)26-32(28,29)21-11-9-19(10-12-21)25-23(27)13-8-18-6-4-5-7-22(18)30-14-20-15-31-17(3)24-20/h4-13,15-16,26H,14H2,1-3H3,(H,25,27)/b13-8+
InChIKeyZHXJSESNGUCKNP-MDWZMJQESA-N
MW471.60 g/mol
LogP4.37
Rot. Bonds9

About (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 16598565) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID16598565
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cs1
InChIInChI=1S/C23H25N3O4S2/c1-16(2)26-32(28,29)21-11-9-19(10-12-21)25-23(27)13-8-18-6-4-5-7-22(18)30-14-20-15-31-17(3)24-20/h4-13,15-16,26H,14H2,1-3H3,(H,25,27)/b13-8+
InChIKeyZHXJSESNGUCKNP-MDWZMJQESA-N
XLogP4.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43039021
3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide
CID 55727354
(E)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 30861188
(E)-N-[4-(1H-imidazol-2-yl)phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 60613133
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890187
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591668
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590499
(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55514740
(E)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 42396797
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 16598565) is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cs1.
What is the InChIKey of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is ZHXJSESNGUCKNP-MDWZMJQESA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-16(2)26-32(28,29)21-11-9-19(10-12-21)25-23(27)13-8-18-6-4-5-7-22(18)30-14-20-15-31-17(3)24-20/h4-13,15-16,26H,14H2,1-3H3,(H,25,27)/b13-8+.
What are the key properties of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 471.60 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 16598565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).