2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid

C23H19N3O8S4 — CID 20718299

About 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid

2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 20718299) has the molecular formula C23H19N3O8S4 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
• PubChem CID: 20718299
• Molecular Formula: C23H19N3O8S4
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.01
• IUPAC Name: 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid
• SMILES: COc1ccc2c(c1)N(CC(=O)O)/C(=C(\C=c1/s/c(=C3\SC(=S)N(O)C3=O)n(CC(=O)O)c1=O)C1CC1)S2
• InChI: InChI=1S/C23H19N3O8S4/c1-34-11-4-5-14-13(6-11)24(8-16(27)28)21(36-14)12(10-2-3-10)7-15-19(31)25(9-17(29)30)22(37-15)18-20(32)26(33)23(35)38-18/h4-7,10,33H,2-3,8-9H2,1H3,(H,27,28)(H,29,30)/b15-7-,21-12-,22-18-
• InChIKey: FTBPWDOAYDWEIY-AJKVFCBESA-N
• XLogP: 1.46
• TPSA: 149.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The IUPAC name of 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid (CID 20718299) is 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The canonical SMILES for 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid is COc1ccc2c(c1)N(CC(=O)O)/C(=C(\C=c1/s/c(=C3\SC(=S)N(O)C3=O)n(CC(=O)O)c1=O)C1CC1)S2.

What is the InChIKey of 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

The InChIKey is FTBPWDOAYDWEIY-AJKVFCBESA-N. The full InChI is InChI=1S/C23H19N3O8S4/c1-34-11-4-5-14-13(6-11)24(8-16(27)28)21(36-14)12(10-2-3-10)7-15-19(31)25(9-17(29)30)22(37-15)18-20(32)26(33)23(35)38-18/h4-7,10,33H,2-3,8-9H2,1H3,(H,27,28)(H,29,30)/b15-7-,21-12-,22-18-.

What are the key properties of 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid?

2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 593.69 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(2Z)-2-[(2Z)-3-(carboxymethyl)-2-(3-hydroxy-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-1-cyclopropylethylidene]-5-methoxy-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 20718299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).