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

C18H15N3O5S2 — CID 22918896

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H15N3O5S2/c22-15-7-1-12(11-16(15)23)2-8-17(24)20-13-3-5-14(6-4-13)28(25,26)21-18-19-9-10-27-18/h1-11,22-23H,(H,19,21)(H,20,24)/b8-2+
InChIKeyRMIYVDHAVQTUFR-KRXBUXKQSA-N
MW417.47 g/mol
LogP3.01
Rot. Bonds6

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

(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 22918896) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID22918896
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C18H15N3O5S2/c22-15-7-1-12(11-16(15)23)2-8-17(24)20-13-3-5-14(6-4-13)28(25,26)21-18-19-9-10-27-18/h1-11,22-23H,(H,19,21)(H,20,24)/b8-2+
InChIKeyRMIYVDHAVQTUFR-KRXBUXKQSA-N
XLogP3.01
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1189511
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4122055
3-(2-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530822
3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530804
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 6176689
3-(2-methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1182198
(E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573937
(E)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6058527
(Z)-2-methyl-3-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1308409
(E)-3-[4-(methylsulfamoyl)phenyl]-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 34552188
(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6171535

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 22918896) is (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is RMIYVDHAVQTUFR-KRXBUXKQSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c22-15-7-1-12(11-16(15)23)2-8-17(24)20-13-3-5-14(6-4-13)28(25,26)21-18-19-9-10-27-18/h1-11,22-23H,(H,19,21)(H,20,24)/b8-2+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 22918896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).