2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid

C25H24N4O8S4 — CID 59937770

About 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59937770) has the molecular formula C25H24N4O8S4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59937770
• Molecular Formula: C25H24N4O8S4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.05
• IUPAC Name: 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid
• SMILES: C=CCN1C(=O)/C(=c2/s/c(=C\C=C3\Sc4ccc(OC)cc4N3CS(=O)(=O)O)c(=O)n2CC(=O)O)N(CC=C)C1=S
• InChI: InChI=1S/C25H24N4O8S4/c1-4-10-26-21(23(33)27(11-5-2)25(26)38)24-28(13-20(30)31)22(32)18(40-24)8-9-19-29(14-41(34,35)36)16-12-15(37-3)6-7-17(16)39-19/h4-9,12H,1-2,10-11,13-14H2,3H3,(H,30,31)(H,34,35,36)/b18-8-,19-9+,24-21-
• InChIKey: AUQXSVADFGTONI-UHRYLKRVSA-N
• XLogP: 0.99
• TPSA: 149.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 59937770) is 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid is C=CCN1C(=O)/C(=c2/s/c(=C\C=C3\Sc4ccc(OC)cc4N3CS(=O)(=O)O)c(=O)n2CC(=O)O)N(CC=C)C1=S.

What is the InChIKey of 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is AUQXSVADFGTONI-UHRYLKRVSA-N. The full InChI is InChI=1S/C25H24N4O8S4/c1-4-10-26-21(23(33)27(11-5-2)25(26)38)24-28(13-20(30)31)22(32)18(40-24)8-9-19-29(14-41(34,35)36)16-12-15(37-3)6-7-17(16)39-19/h4-9,12H,1-2,10-11,13-14H2,3H3,(H,30,31)(H,34,35,36)/b18-8-,19-9+,24-21-.

What are the key properties of 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid?

2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 636.76 g/mol, XLogP of 0.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5Z)-5-[(2E)-2-[5-methoxy-3-(sulfomethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-[5-oxo-1,3-bis(prop-2-enyl)-2-sulfanylideneimidazolidin-4-ylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59937770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).