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

C20H18N2O7S3 — CID 59600858

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

2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59600858) has the molecular formula C20H18N2O7S3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-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-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59600858
• Molecular Formula: C20H18N2O7S3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.03
• IUPAC Name: 2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-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(OC(C)=O)c(C(=O)OC)cc21
• InChI: InChI=1S/C20H18N2O7S3/c1-4-21-12-7-11(19(27)28-3)13(29-10(2)23)8-15(12)31-16(21)6-5-14-18(26)22(9-17(24)25)20(30)32-14/h5-8H,4,9H2,1-3H3,(H,24,25)/b14-5+,16-6-
• InChIKey: DHOHUQSJWKFDLY-ISJKIFLQSA-N
• XLogP: 3.00
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-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-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59600858) is 2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-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-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-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-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-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(OC(C)=O)c(C(=O)OC)cc21.

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

The InChIKey is DHOHUQSJWKFDLY-ISJKIFLQSA-N. The full InChI is InChI=1S/C20H18N2O7S3/c1-4-21-12-7-11(19(27)28-3)13(29-10(2)23)8-15(12)31-16(21)6-5-14-18(26)22(9-17(24)25)20(30)32-14/h5-8H,4,9H2,1-3H3,(H,24,25)/b14-5+,16-6-.

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

2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 494.57 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59600858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).