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

C17H13N3O3S3 — CID 88996540

About 2-[(5E)-5-[(2Z)-2-(5-cyano-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-cyano-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 88996540) has the molecular formula C17H13N3O3S3 and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[(5E)-5-[(2Z)-2-(5-cyano-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-cyano-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 88996540
• Molecular Formula: C17H13N3O3S3
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.01
• IUPAC Name: 2-[(5E)-5-[(2Z)-2-(5-cyano-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)Sc2ccc(C#N)cc21
• InChI: InChI=1S/C17H13N3O3S3/c1-2-19-11-7-10(8-18)3-4-12(11)25-14(19)6-5-13-16(23)20(9-15(21)22)17(24)26-13/h3-7H,2,9H2,1H3,(H,21,22)/b13-5+,14-6-
• InChIKey: CWUJJTNTAGGIFE-LSMSNJBFSA-N
• XLogP: 3.16
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-cyano-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-cyano-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 88996540) is 2-[(5E)-5-[(2Z)-2-(5-cyano-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-cyano-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-cyano-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)Sc2ccc(C#N)cc21.

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

The InChIKey is CWUJJTNTAGGIFE-LSMSNJBFSA-N. The full InChI is InChI=1S/C17H13N3O3S3/c1-2-19-11-7-10(8-18)3-4-12(11)25-14(19)6-5-13-16(23)20(9-15(21)22)17(24)26-13/h3-7H,2,9H2,1H3,(H,21,22)/b13-5+,14-6-.

What are the key properties of 2-[(5E)-5-[(2Z)-2-(5-cyano-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-cyano-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 403.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2Z)-2-(5-cyano-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 88996540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).