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

C21H20N2O4S2 — CID 43039021

IUPAC(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(S(C)(=O)=O)cc2)cs1
InChIInChI=1S/C21H20N2O4S2/c1-15-22-18(14-28-15)13-27-20-6-4-3-5-16(20)7-12-21(24)23-17-8-10-19(11-9-17)29(2,25)26/h3-12,14H,13H2,1-2H3,(H,23,24)/b12-7+
InChIKeyYELMYUGVQYWVLS-KPKJPENVSA-N
MW428.54 g/mol
LogP4.09
Rot. Bonds7

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

(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 43039021) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID43039021
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(S(C)(=O)=O)cc2)cs1
InChIInChI=1S/C21H20N2O4S2/c1-15-22-18(14-28-15)13-27-20-6-4-3-5-16(20)7-12-21(24)23-17-8-10-19(11-9-17)29(2,25)26/h3-12,14H,13H2,1-2H3,(H,23,24)/b12-7+
InChIKeyYELMYUGVQYWVLS-KPKJPENVSA-N
XLogP4.09
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 16598565
(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
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-(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-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672
(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)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 43039021) is (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)Nc2ccc(S(C)(=O)=O)cc2)cs1.
What is the InChIKey of (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is YELMYUGVQYWVLS-KPKJPENVSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-15-22-18(14-28-15)13-27-20-6-4-3-5-16(20)7-12-21(24)23-17-8-10-19(11-9-17)29(2,25)26/h3-12,14H,13H2,1-2H3,(H,23,24)/b12-7+.
What are the key properties of (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 428.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 43039021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).