N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide

C28H32BrN3O3S2 — CID 126477421

IUPACN,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(OC)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C28H31N3O3S2.BrH/c1-4-30(5-2)36(32,33)26-17-11-23(12-18-26)27-21-35-28(29-24-13-15-25(34-3)16-14-24)31(27)20-19-22-9-7-6-8-10-22;/h6-18,21H,4-5,19-20H2,1-3H3;1H/b29-28-;
InChIKeyITKCGVVJAOGGQO-FJBFXRHMSA-N
MW602.62 g/mol
LogP6.31
Rot. Bonds10

About N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide

N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (PubChem CID 126477421) has the molecular formula C28H32BrN3O3S2 and a molecular weight of 602.62 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
PubChem CID126477421
Molecular FormulaC28H32BrN3O3S2
Molecular Weight602.62 g/mol
Exact Mass601.11
IUPAC NameN,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(OC)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C28H31N3O3S2.BrH/c1-4-30(5-2)36(32,33)26-17-11-23(12-18-26)27-21-35-28(29-24-13-15-25(34-3)16-14-24)31(27)20-19-22-9-7-6-8-10-22;/h6-18,21H,4-5,19-20H2,1-3H3;1H/b29-28-;
InChIKeyITKCGVVJAOGGQO-FJBFXRHMSA-N
XLogP6.31
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The IUPAC name of N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (CID 126477421) is N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.
What is the SMILES notation for N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The canonical SMILES for N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is Br.CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(OC)cc3)n2CCc2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The InChIKey is ITKCGVVJAOGGQO-FJBFXRHMSA-N. The full InChI is InChI=1S/C28H31N3O3S2.BrH/c1-4-30(5-2)36(32,33)26-17-11-23(12-18-26)27-21-35-28(29-24-13-15-25(34-3)16-14-24)31(27)20-19-22-9-7-6-8-10-22;/h6-18,21H,4-5,19-20H2,1-3H3;1H/b29-28-;.
What are the key properties of N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide has a molecular weight of 602.62 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(4-methoxyphenyl)imino-3-(2-phenylethyl)-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is sourced from PubChem (CID 126477421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).