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

C28H38N4O4S2 — CID 18813069

IUPAC4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H38N4O4S2/c1-4-31(5-2)38(33,34)26-14-8-23(9-15-26)27-22-37-28(29-24-10-12-25(13-11-24)36-6-3)32(27)17-7-16-30-18-20-35-21-19-30/h8-15,22H,4-7,16-21H2,1-3H3/b29-28-
InChIKeyMNTTUOWXCGLHLR-ZIADKAODSA-N
MW558.77 g/mol
LogP4.60
Rot. Bonds12

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

4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 18813069) has the molecular formula C28H38N4O4S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
PubChem CID18813069
Molecular FormulaC28H38N4O4S2
Molecular Weight558.77 g/mol
Exact Mass558.23
IUPAC Name4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H38N4O4S2/c1-4-31(5-2)38(33,34)26-14-8-23(9-15-26)27-22-37-28(29-24-10-12-25(13-11-24)36-6-3)32(27)17-7-16-30-18-20-35-21-19-30/h8-15,22H,4-7,16-21H2,1-3H3/b29-28-
InChIKeyMNTTUOWXCGLHLR-ZIADKAODSA-N
XLogP4.60
TPSA76.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.77
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (CID 18813069) is 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is MNTTUOWXCGLHLR-ZIADKAODSA-N. The full InChI is InChI=1S/C28H38N4O4S2/c1-4-31(5-2)38(33,34)26-14-8-23(9-15-26)27-22-37-28(29-24-10-12-25(13-11-24)36-6-3)32(27)17-7-16-30-18-20-35-21-19-30/h8-15,22H,4-7,16-21H2,1-3H3/b29-28-.
What are the key properties of 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 558.77 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 18813069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).