N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide

C27H27BrFN3O2S2 — CID 126478252

IUPACN-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C27H26FN3O2S2.BrH/c28-23-10-12-24(13-11-23)29-27-31(19-16-21-6-2-1-3-7-21)26(20-34-27)22-8-14-25(15-9-22)35(32,33)30-17-4-5-18-30;/h1-3,6-15,20H,4-5,16-19H2;1H/b29-27-;
InChIKeyBETQLFGWOZPNRR-QFOGJQNBSA-N
MW588.57 g/mol
LogP6.19
Rot. Bonds7

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

N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (PubChem CID 126478252) has the molecular formula C27H27BrFN3O2S2 and a molecular weight of 588.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
PubChem CID126478252
Molecular FormulaC27H27BrFN3O2S2
Molecular Weight588.57 g/mol
Exact Mass587.07
IUPAC NameN-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C27H26FN3O2S2.BrH/c28-23-10-12-24(13-11-23)29-27-31(19-16-21-6-2-1-3-7-21)26(20-34-27)22-8-14-25(15-9-22)35(32,33)30-17-4-5-18-30;/h1-3,6-15,20H,4-5,16-19H2;1H/b29-27-;
InChIKeyBETQLFGWOZPNRR-QFOGJQNBSA-N
XLogP6.19
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
CID 4228657
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
N-phenyl-3-(2-phenylethyl)-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701336
N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 3650518
3-[2-phenylimino-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 4522215
N-(3-chlorophenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
CID 17388964
6-[2-phenylimino-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-3-yl]hexan-1-ol
CID 3492123
4-(4-cyclohexylphenyl)-N-(4-fluorophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine;hydrobromide
CID 90484814
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 90484821
N,N-dimethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5229362
3-benzyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 90484760
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 90484804

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide (CID 126478252) is N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is Br.O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCc2ccccc2)cc1)N1CCCC1.
What is the InChIKey of N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is BETQLFGWOZPNRR-QFOGJQNBSA-N. The full InChI is InChI=1S/C27H26FN3O2S2.BrH/c28-23-10-12-24(13-11-23)29-27-31(19-16-21-6-2-1-3-7-21)26(20-34-27)22-8-14-25(15-9-22)35(32,33)30-17-4-5-18-30;/h1-3,6-15,20H,4-5,16-19H2;1H/b29-27-;.
What are the key properties of N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide?
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 588.57 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 126478252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).