N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C20H17BrN2O2S2 — CID 1345117

IUPACN-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H17BrN2O2S2/c1-13-5-7-14(8-6-13)11-17-19(25)23(20(26)27-17)10-9-18(24)22-16-4-2-3-15(21)12-16/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-11+
InChIKeyWVCYZFRGXWEKNW-GZTJUZNOSA-N
MW461.41 g/mol
LogP4.99
Rot. Bonds5

About N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1345117) has the molecular formula C20H17BrN2O2S2 and a molecular weight of 461.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID1345117
Molecular FormulaC20H17BrN2O2S2
Molecular Weight461.41 g/mol
Exact Mass459.99
IUPAC NameN-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C20H17BrN2O2S2/c1-13-5-7-14(8-6-13)11-17-19(25)23(20(26)27-17)10-9-18(24)22-16-4-2-3-15(21)12-16/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-11+
InChIKeyWVCYZFRGXWEKNW-GZTJUZNOSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2856317
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 4755720
N-(3-bromophenyl)-3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1347316
N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16629595
N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894967
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 6201151
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 4755735
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 3142972
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 4755727
6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 4758922
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630115
3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide
CID 4756036

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 1345117) is N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is WVCYZFRGXWEKNW-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17BrN2O2S2/c1-13-5-7-14(8-6-13)11-17-19(25)23(20(26)27-17)10-9-18(24)22-16-4-2-3-15(21)12-16/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-11+.
What are the key properties of N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 461.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1345117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).