N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide

C27H27BrClN3O3S2 — CID 17388964

IUPACN-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2cs/c(=N\c3cccc(Cl)c3)n2CCc2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C27H26ClN3O3S2.BrH/c28-23-7-4-8-24(19-23)29-27-31(14-13-21-5-2-1-3-6-21)26(20-35-27)22-9-11-25(12-10-22)36(32,33)30-15-17-34-18-16-30;/h1-12,19-20H,13-18H2;1H/b29-27-;
InChIKeyVHUYCHUYKIXOFV-QFOGJQNBSA-N
MW621.02 g/mol
LogP5.94
Rot. Bonds7

About N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide

N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 17388964) has the molecular formula C27H27BrClN3O3S2 and a molecular weight of 621.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID17388964
Molecular FormulaC27H27BrClN3O3S2
Molecular Weight621.02 g/mol
Exact Mass619.04
IUPAC NameN-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2cs/c(=N\c3cccc(Cl)c3)n2CCc2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C27H26ClN3O3S2.BrH/c28-23-7-4-8-24(19-23)29-27-31(14-13-21-5-2-1-3-6-21)26(20-35-27)22-9-11-25(12-10-22)36(32,33)30-15-17-34-18-16-30;/h1-12,19-20H,13-18H2;1H/b29-27-;
InChIKeyVHUYCHUYKIXOFV-QFOGJQNBSA-N
XLogP5.94
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.02
LogP ≤ 55.94
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-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478252
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4228657
N-phenyl-3-(2-phenylethyl)-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701336
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine
CID 5120876
3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 4701371
3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 1017711
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
3-(2-morpholin-4-ylethyl)-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 2015043
N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
CID 18813162
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
N,N-dimethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5229362
2-[2-(3-chlorophenyl)imino-4-(4-phenylphenyl)-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 163332772

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide (CID 17388964) is N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide is Br.O=S(=O)(c1ccc(-c2cs/c(=N\c3cccc(Cl)c3)n2CCc2ccccc2)cc1)N1CCOCC1.
What is the InChIKey of N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is VHUYCHUYKIXOFV-QFOGJQNBSA-N. The full InChI is InChI=1S/C27H26ClN3O3S2.BrH/c28-23-7-4-8-24(19-23)29-27-31(14-13-21-5-2-1-3-6-21)26(20-35-27)22-9-11-25(12-10-22)36(32,33)30-15-17-34-18-16-30;/h1-12,19-20H,13-18H2;1H/b29-27-;.
What are the key properties of N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide?
N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 621.02 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 17388964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).