[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide

C20H18N3O4S2- — CID 3644922

IUPAC[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide
SMILESCCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-2-27-17-8-3-15(4-9-17)5-12-19(24)22-16-6-10-18(11-7-16)29(25,26)23-20-21-13-14-28-20/h3-14H,2H2,1H3,(H2,21,22,23,24)/p-1
InChIKeyIJIWSBGDBDOVRD-UHFFFAOYSA-M
MW428.52 g/mol
LogP4.59
Rot. Bonds8

About [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide

[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide (PubChem CID 3644922) has the molecular formula C20H18N3O4S2- and a molecular weight of 428.52 g/mol. Its IUPAC name is [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide.

Molecular Properties

Compound Name[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide
PubChem CID3644922
Molecular FormulaC20H18N3O4S2-
Molecular Weight428.52 g/mol
Exact Mass428.07
IUPAC Name[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide
SMILESCCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-2-27-17-8-3-15(4-9-17)5-12-19(24)22-16-6-10-18(11-7-16)29(25,26)23-20-21-13-14-28-20/h3-14H,2H2,1H3,(H2,21,22,23,24)/p-1
InChIKeyIJIWSBGDBDOVRD-UHFFFAOYSA-M
XLogP4.59
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.59
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

N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978968
(E)-N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227080
(E)-N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978966
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide
CID 4747512
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227042
(E)-3-[4-(methylsulfamoyl)phenyl]-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 34552188
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methylprop-2-enoxy)phenyl]prop-2-enamide
CID 17227148
[4-(2-methylpropanoylamino)phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide
CID 5078003

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?
The IUPAC name of [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide (CID 3644922) is [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide.
What is the SMILES notation for [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?
The canonical SMILES for [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide is CCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1.
What is the InChIKey of [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?
The InChIKey is IJIWSBGDBDOVRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N3O4S2/c1-2-27-17-8-3-15(4-9-17)5-12-19(24)22-16-6-10-18(11-7-16)29(25,26)23-20-21-13-14-28-20/h3-14H,2H2,1H3,(H2,21,22,23,24)/p-1.
What are the key properties of [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?
[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide has a molecular weight of 428.52 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-ethoxyphenyl)prop-2-enoylamino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide is sourced from PubChem (CID 3644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).