N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide

C19H15BrN2O2S2 — CID 18839073

About N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide

N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (PubChem CID 18839073) has the molecular formula C19H15BrN2O2S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
• PubChem CID: 18839073
• Molecular Formula: C19H15BrN2O2S2
• Molecular Weight: 447.38 g/mol
• Exact Mass: 445.98
• IUPAC Name: N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)/C(=C(\C)c3ccc(Br)cc3)SC2=S)cc1
• InChI: InChI=1S/C19H15BrN2O2S2/c1-11(13-3-5-14(20)6-4-13)17-18(24)22(19(25)26-17)16-9-7-15(8-10-16)21-12(2)23/h3-10H,1-2H3,(H,21,23)/b17-11-
• InChIKey: JPALEXSAMLKUES-BOPFTXTBSA-N
• XLogP: 5.20
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.38
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide (CID 18839073) is N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)/C(=C(\C)c3ccc(Br)cc3)SC2=S)cc1.

What is the InChIKey of N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?

The InChIKey is JPALEXSAMLKUES-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H15BrN2O2S2/c1-11(13-3-5-14(20)6-4-13)17-18(24)22(19(25)26-17)16-9-7-15(8-10-16)21-12(2)23/h3-10H,1-2H3,(H,21,23)/b17-11-.

What are the key properties of N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide?

N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide has a molecular weight of 447.38 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 18839073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).