N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C18H15BrN2O2S3 — CID 1370984

About N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 1370984) has the molecular formula C18H15BrN2O2S3 and a molecular weight of 467.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 1370984
• Molecular Formula: C18H15BrN2O2S3
• Molecular Weight: 467.44 g/mol
• Exact Mass: 465.95
• IUPAC Name: N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(Br)cc1
• InChI: InChI=1S/C18H15BrN2O2S3/c19-12-5-7-13(8-6-12)20-16(22)4-1-9-21-17(23)15(26-18(21)24)11-14-3-2-10-25-14/h2-3,5-8,10-11H,1,4,9H2,(H,20,22)/b15-11+
• InChIKey: HPZMAURNFSAYHP-RVDMUPIBSA-N
• XLogP: 5.13
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 1370984) is N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is HPZMAURNFSAYHP-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H15BrN2O2S3/c19-12-5-7-13(8-6-12)20-16(22)4-1-9-21-17(23)15(26-18(21)24)11-14-3-2-10-25-14/h2-3,5-8,10-11H,1,4,9H2,(H,20,22)/b15-11+.

What are the key properties of N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?

N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 467.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 1370984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).