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

C19H18Cl2N2O3S3 — CID 59600940

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

2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59600940) has the molecular formula C19H18Cl2N2O3S3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59600940
• Molecular Formula: C19H18Cl2N2O3S3
• Molecular Weight: 489.47 g/mol
• Exact Mass: 487.99
• IUPAC Name: 2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-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)C(C)C)Sc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C19H18Cl2N2O3S3/c1-4-22-13-6-11(20)12(21)7-14(13)28-15(22)5-10(9(2)3)17-18(26)23(8-16(24)25)19(27)29-17/h5-7,9H,4,8H2,1-3H3,(H,24,25)/b15-5-,17-10-
• InChIKey: BZBHBPFEDZDXCT-ISCCKJRDSA-N
• XLogP: 5.62
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	5.62
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-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59600940) is 2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-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)C(C)C)Sc2cc(Cl)c(Cl)cc21.

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

The InChIKey is BZBHBPFEDZDXCT-ISCCKJRDSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S3/c1-4-22-13-6-11(20)12(21)7-14(13)28-15(22)5-10(9(2)3)17-18(26)23(8-16(24)25)19(27)29-17/h5-7,9H,4,8H2,1-3H3,(H,24,25)/b15-5-,17-10-.

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

2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 489.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(1Z)-1-(5,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59600940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).