N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide

C21H22N6O5S2 — CID 171151925

IUPACN-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide
SMILESCCOc1ccc(NC(=O)C(/N=N/c2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)=C(C)O)cc1
InChIInChI=1S/C21H22N6O5S2/c1-4-32-17-9-5-15(6-10-17)22-20(29)19(13(2)28)25-24-16-7-11-18(12-8-16)34(30,31)27-21-26-23-14(3)33-21/h5-12,28H,4H2,1-3H3,(H,22,29)(H,26,27)/b19-13?,25-24+
InChIKeyUPHKIPDKWQZPCD-ACLDLCKGSA-N
MW502.58 g/mol
LogP4.56
Rot. Bonds9

About N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide

N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide (PubChem CID 171151925) has the molecular formula C21H22N6O5S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide
PubChem CID171151925
Molecular FormulaC21H22N6O5S2
Molecular Weight502.58 g/mol
Exact Mass502.11
IUPAC NameN-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide
SMILESCCOc1ccc(NC(=O)C(/N=N/c2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)=C(C)O)cc1
InChIInChI=1S/C21H22N6O5S2/c1-4-32-17-9-5-15(6-10-17)22-20(29)19(13(2)28)25-24-16-7-11-18(12-8-16)34(30,31)27-21-26-23-14(3)33-21/h5-12,28H,4H2,1-3H3,(H,22,29)(H,26,27)/b19-13?,25-24+
InChIKeyUPHKIPDKWQZPCD-ACLDLCKGSA-N
XLogP4.56
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
2-(benzenesulfonamido)-N-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16828747
4-ethoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100727124
1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
CID 25048375
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479
2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium
CID 139147987
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1013172
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
1-(4-ethoxyphenyl)-3-phenyliminourea
CID 10730679
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide (CID 171151925) is N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide is CCOc1ccc(NC(=O)C(/N=N/c2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)=C(C)O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide?
The InChIKey is UPHKIPDKWQZPCD-ACLDLCKGSA-N. The full InChI is InChI=1S/C21H22N6O5S2/c1-4-32-17-9-5-15(6-10-17)22-20(29)19(13(2)28)25-24-16-7-11-18(12-8-16)34(30,31)27-21-26-23-14(3)33-21/h5-12,28H,4H2,1-3H3,(H,22,29)(H,26,27)/b19-13?,25-24+.
What are the key properties of N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide?
N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide has a molecular weight of 502.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-hydroxy-2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]diazenyl]but-2-enamide is sourced from PubChem (CID 171151925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).