(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide

C27H25BrFN3O2S — CID 17118402

IUPAC(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide
SMILESBr.O=C(/C=C1/S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2S.BrH/c28-22-11-13-23(14-12-22)30-25(32)19-24-26(33)31(18-16-21-9-5-2-6-10-21)27(34-24)29-17-15-20-7-3-1-4-8-20;/h1-14,19H,15-18H2,(H,30,32);1H/b24-19+,29-27-;
InChIKeyBPTNVJHIRLCXLL-GQONUQBGSA-N
MW554.49 g/mol
LogP5.64
Rot. Bonds8

About (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide

(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide (PubChem CID 17118402) has the molecular formula C27H25BrFN3O2S and a molecular weight of 554.49 g/mol. Its IUPAC name is (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide.

Molecular Properties

Compound Name(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide
PubChem CID17118402
Molecular FormulaC27H25BrFN3O2S
Molecular Weight554.49 g/mol
Exact Mass553.08
IUPAC Name(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide
SMILESBr.O=C(/C=C1/S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2S.BrH/c28-22-11-13-23(14-12-22)30-25(32)19-24-26(33)31(18-16-21-9-5-2-6-10-21)27(34-24)29-17-15-20-7-3-1-4-8-20;/h1-14,19H,15-18H2,(H,30,32);1H/b24-19+,29-27-;
InChIKeyBPTNVJHIRLCXLL-GQONUQBGSA-N
XLogP5.64
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide
CID 5042171
N-(4-fluorophenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide
CID 4600825
2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide
CID 4038079
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40844734
2-[5-[2-(4-fluoroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 1416690
N-(4-methoxyphenyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylimino)-1,3-thiazolidin-5-ylidene]acetamide
CID 4260825
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
N-(4-fluorophenyl)-2-[(5R)-4-oxo-2-(2-phenylethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135797709
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
2-[(5Z)-5-(2-anilino-2-oxoethylidene)-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoic acid
CID 56677026

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide?
The IUPAC name of (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide (CID 17118402) is (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide.
What is the SMILES notation for (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide?
The canonical SMILES for (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide is Br.O=C(/C=C1/S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(F)cc1.
What is the InChIKey of (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide?
The InChIKey is BPTNVJHIRLCXLL-GQONUQBGSA-N. The full InChI is InChI=1S/C27H24FN3O2S.BrH/c28-22-11-13-23(14-12-22)30-25(32)19-24-26(33)31(18-16-21-9-5-2-6-10-21)27(34-24)29-17-15-20-7-3-1-4-8-20;/h1-14,19H,15-18H2,(H,30,32);1H/b24-19+,29-27-;.
What are the key properties of (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide?
(2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide has a molecular weight of 554.49 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazolidin-5-ylidene]acetamide;hydrobromide is sourced from PubChem (CID 17118402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).