2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H12Br2N2O3S3 — CID 59600938

About 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59600938) has the molecular formula C16H12Br2N2O3S3 and a molecular weight of 536.29 g/mol. Its IUPAC name is 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59600938
• Molecular Formula: C16H12Br2N2O3S3
• Molecular Weight: 536.29 g/mol
• Exact Mass: 533.84
• IUPAC Name: 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1/C(=C/C=C2/SC(=S)N(CC(=O)O)C2=O)Sc2cc(Br)c(Br)cc21
• InChI: InChI=1S/C16H12Br2N2O3S3/c1-2-19-10-5-8(17)9(18)6-12(10)25-13(19)4-3-11-15(23)20(7-14(21)22)16(24)26-11/h3-6H,2,7H2,1H3,(H,21,22)/b11-3+,13-4-
• InChIKey: PAXUVYAQWFNGRL-RDGJPAMLSA-N
• XLogP: 4.81
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.29
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59600938) is 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN1/C(=C/C=C2/SC(=S)N(CC(=O)O)C2=O)Sc2cc(Br)c(Br)cc21.

What is the InChIKey of 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is PAXUVYAQWFNGRL-RDGJPAMLSA-N. The full InChI is InChI=1S/C16H12Br2N2O3S3/c1-2-19-10-5-8(17)9(18)6-12(10)25-13(19)4-3-11-15(23)20(7-14(21)22)16(24)26-11/h3-6H,2,7H2,1H3,(H,21,22)/b11-3+,13-4-.

What are the key properties of 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 536.29 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59600938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).