N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide

C23H28BrN3O3S2 — CID 146050869

IUPACN-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2CC)cc1
InChIInChI=1S/C23H27N3O3S2.BrH/c1-3-26-22(17-30-23(26)24-19-9-11-20(12-10-19)29-4-2)18-7-13-21(14-8-18)31(27,28)25-15-5-6-16-25;/h7-14,17H,3-6,15-16H2,1-2H3;1H/b24-23-;
InChIKeyKRXQLVCCXMCUQH-DCXSSQDFSA-N
MW538.53 g/mol
LogP5.23
Rot. Bonds7

About N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide

N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 146050869) has the molecular formula C23H28BrN3O3S2 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID146050869
Molecular FormulaC23H28BrN3O3S2
Molecular Weight538.53 g/mol
Exact Mass537.08
IUPAC NameN-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2CC)cc1
InChIInChI=1S/C23H27N3O3S2.BrH/c1-3-26-22(17-30-23(26)24-19-9-11-20(12-10-19)29-4-2)18-7-13-21(14-8-18)31(27,28)25-15-5-6-16-25;/h7-14,17H,3-6,15-16H2,1-2H3;1H/b24-23-;
InChIKeyKRXQLVCCXMCUQH-DCXSSQDFSA-N
XLogP5.23
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.23
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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Related Compounds

N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813022
N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812995
N-(4-ethoxyphenyl)-3-(2-methoxyethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813008
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782
N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812872
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
N-(4-ethoxyphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 18812902
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 90484821
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
3-ethyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701361

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (CID 146050869) is N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is Br.CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2CC)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is KRXQLVCCXMCUQH-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H27N3O3S2.BrH/c1-3-26-22(17-30-23(26)24-19-9-11-20(12-10-19)29-4-2)18-7-13-21(14-8-18)31(27,28)25-15-5-6-16-25;/h7-14,17H,3-6,15-16H2,1-2H3;1H/b24-23-;.
What are the key properties of N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 538.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 146050869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).