4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C24H30N4O4S2 — CID 18812831

IUPAC4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C24H30N4O4S2/c1-26(2)34(29,30)22-10-4-19(5-11-22)23-18-33-24(25-20-6-8-21(31-3)9-7-20)28(23)13-12-27-14-16-32-17-15-27/h4-11,18H,12-17H2,1-3H3/b25-24-
InChIKeyXGFWBAIKKFGYDZ-IZHYLOQSSA-N
MW502.66 g/mol
LogP3.04
Rot. Bonds8

About 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 18812831) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID18812831
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Name4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C24H30N4O4S2/c1-26(2)34(29,30)22-10-4-19(5-11-22)23-18-33-24(25-20-6-8-21(31-3)9-7-20)28(23)13-12-27-14-16-32-17-15-27/h4-11,18H,12-17H2,1-3H3/b25-24-
InChIKeyXGFWBAIKKFGYDZ-IZHYLOQSSA-N
XLogP3.04
TPSA76.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.04
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-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 18812831) is 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XGFWBAIKKFGYDZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-26(2)34(29,30)22-10-4-19(5-11-22)23-18-33-24(25-20-6-8-21(31-3)9-7-20)28(23)13-12-27-14-16-32-17-15-27/h4-11,18H,12-17H2,1-3H3/b25-24-.
What are the key properties of 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 502.66 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 18812831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).