4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

C29H33N3O4S2 — CID 18813000

IUPAC4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H33N3O4S2/c1-5-31(6-2)38(33,34)27-19-9-22(10-20-27)28-21-37-29(30-23-11-15-25(16-12-23)35-7-3)32(28)24-13-17-26(18-14-24)36-8-4/h9-21H,5-8H2,1-4H3/b30-29-
InChIKeyWBQQZBKCGJAAAB-FLWNBWAVSA-N
MW551.73 g/mol
LogP6.27
Rot. Bonds11

About 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 18813000) has the molecular formula C29H33N3O4S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
PubChem CID18813000
Molecular FormulaC29H33N3O4S2
Molecular Weight551.73 g/mol
Exact Mass551.19
IUPAC Name4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H33N3O4S2/c1-5-31(6-2)38(33,34)27-19-9-22(10-20-27)28-21-37-29(30-23-11-15-25(16-12-23)35-7-3)32(28)24-13-17-26(18-14-24)36-8-4/h9-21H,5-8H2,1-4H3/b30-29-
InChIKeyWBQQZBKCGJAAAB-FLWNBWAVSA-N
XLogP6.27
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-ethoxyphenyl)imino-3-(2-methoxyethyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18813011
4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18812946
N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812995
4-(4-chlorophenyl)-N,3-bis(4-ethoxyphenyl)-1,3-thiazol-2-imine
CID 18812994
4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18813069
N,N-diethyl-4-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 5245125
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 3980869
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 90484804
N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813234
N,3-bis(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 3743621

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (CID 18813000) is 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is WBQQZBKCGJAAAB-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H33N3O4S2/c1-5-31(6-2)38(33,34)27-19-9-22(10-20-27)28-21-37-29(30-23-11-15-25(16-12-23)35-7-3)32(28)24-13-17-26(18-14-24)36-8-4/h9-21H,5-8H2,1-4H3/b30-29-.
What are the key properties of 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 551.73 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 18813000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).