(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C21H19N3O4S — CID 24596647

IUPAC(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cs1
InChIInChI=1S/C21H19N3O4S/c1-14-6-8-18(24(26)27)11-20(14)23-21(25)9-7-16-4-3-5-19(10-16)28-12-17-13-29-15(2)22-17/h3-11,13H,12H2,1-2H3,(H,23,25)/b9-7+
InChIKeyXDVVEYISIINAPK-VQHVLOKHSA-N
MW409.47 g/mol
LogP4.90
Rot. Bonds7

About (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 24596647) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID24596647
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cs1
InChIInChI=1S/C21H19N3O4S/c1-14-6-8-18(24(26)27)11-20(14)23-21(25)9-7-16-4-3-5-19(10-16)28-12-17-13-29-15(2)22-17/h3-11,13H,12H2,1-2H3,(H,23,25)/b9-7+
InChIKeyXDVVEYISIINAPK-VQHVLOKHSA-N
XLogP4.90
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591739
N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55486432
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26017218
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-(2,4-difluorophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591141
N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 76879803
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 24592836
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
(E)-N-(2-methyl-5-methylsulfonylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41466557

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 24596647) is (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cs1.
What is the InChIKey of (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is XDVVEYISIINAPK-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-6-8-18(24(26)27)11-20(14)23-21(25)9-7-16-4-3-5-19(10-16)28-12-17-13-29-15(2)22-17/h3-11,13H,12H2,1-2H3,(H,23,25)/b9-7+.
What are the key properties of (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 409.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 24596647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).