(E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide

C19H17ClN4O3S2 — CID 1312344

IUPAC(E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1
InChIInChI=1S/C19H17ClN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)15-10-8-14(9-11-15)21-17(25)12-7-13-5-3-4-6-16(13)20/h3-12H,2H2,1H3,(H,21,25)(H,23,24)/b12-7+
InChIKeyRHKSTTQPBVJHTC-KPKJPENVSA-N
MW448.96 g/mol
LogP4.21
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 1312344) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID1312344
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1
InChIInChI=1S/C19H17ClN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)15-10-8-14(9-11-15)21-17(25)12-7-13-5-3-4-6-16(13)20/h3-12H,2H2,1H3,(H,21,25)(H,23,24)/b12-7+
InChIKeyRHKSTTQPBVJHTC-KPKJPENVSA-N
XLogP4.21
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide (CID 1312344) is (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is RHKSTTQPBVJHTC-KPKJPENVSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)15-10-8-14(9-11-15)21-17(25)12-7-13-5-3-4-6-16(13)20/h3-12H,2H2,1H3,(H,21,25)(H,23,24)/b12-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 448.96 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 1312344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).