(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C19H18ClN5O3S2 — CID 6478824

IUPAC(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNc2nnc(NC(=O)/C=C/c3ccccc3Cl)s2)cc1
InChIInChI=1S/C19H18ClN5O3S2/c20-16-4-2-1-3-14(16)7-10-17(26)23-19-25-24-18(29-19)22-12-11-13-5-8-15(9-6-13)30(21,27)28/h1-10H,11-12H2,(H,22,24)(H2,21,27,28)(H,23,25,26)/b10-7+
InChIKeyNWSMOKGGUWXEMN-JXMROGBWSA-N
MW463.97 g/mol
LogP3.15
Rot. Bonds8

About (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 6478824) has the molecular formula C19H18ClN5O3S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID6478824
Molecular FormulaC19H18ClN5O3S2
Molecular Weight463.97 g/mol
Exact Mass463.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CCNc2nnc(NC(=O)/C=C/c3ccccc3Cl)s2)cc1
InChIInChI=1S/C19H18ClN5O3S2/c20-16-4-2-1-3-14(16)7-10-17(26)23-19-25-24-18(29-19)22-12-11-13-5-8-15(9-6-13)30(21,27)28/h1-10H,11-12H2,(H,22,24)(H2,21,27,28)(H,23,25,26)/b10-7+
InChIKeyNWSMOKGGUWXEMN-JXMROGBWSA-N
XLogP3.15
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1346266
(E)-3-(2-chlorophenyl)-N-[5-(2-pyrrolidin-1-ylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478885
3-phenyl-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 509950
(E)-3-(2-chlorophenyl)-N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478878
(E)-3-(2-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165843
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696
(E)-3-(2-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211921
4-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 133366022
4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]ethyl]benzenesulfonamide;5-bromo-1,3,4-thiadiazol-2-amine
CID 162223328
(E)-3-(2-chlorophenyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 43975112
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509844

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 6478824) is (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide is NS(=O)(=O)c1ccc(CCNc2nnc(NC(=O)/C=C/c3ccccc3Cl)s2)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is NWSMOKGGUWXEMN-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18ClN5O3S2/c20-16-4-2-1-3-14(16)7-10-17(26)23-19-25-24-18(29-19)22-12-11-13-5-8-15(9-6-13)30(21,27)28/h1-10H,11-12H2,(H,22,24)(H2,21,27,28)(H,23,25,26)/b10-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 463.97 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 6478824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).