2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C47H35N3O7S4 — CID 147722342

About 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 147722342) has the molecular formula C47H35N3O7S4 and a molecular weight of 882.08 g/mol. Its IUPAC name is 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 147722342
• Molecular Formula: C47H35N3O7S4
• Molecular Weight: 882.08 g/mol
• Exact Mass: 881.14
• IUPAC Name: 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(/C=C(\C=C4/SC(=S)N(CC(=O)O)C4=O)c4ccc(-c5nc6ccccc6s5)cc4)c4c3OCCO4)cc2)cc1
• InChI: InChI=1S/C47H35N3O7S4/c1-54-35-19-15-33(16-20-35)50(34-17-21-36(55-2)22-18-34)32-13-11-29(12-14-32)44-43-42(56-23-24-57-43)39(59-44)25-31(26-40-46(53)49(27-41(51)52)47(58)61-40)28-7-9-30(10-8-28)45-48-37-5-3-4-6-38(37)60-45/h3-22,25-26H,23-24,27H2,1-2H3,(H,51,52)/b31-25+,40-26-
• InChIKey: GWUVYHPINUFKHY-QKVUOUBSSA-N
• XLogP: 11.32
• TPSA: 110.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.08
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 147722342) is 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3sc(/C=C(\C=C4/SC(=S)N(CC(=O)O)C4=O)c4ccc(-c5nc6ccccc6s5)cc4)c4c3OCCO4)cc2)cc1.

What is the InChIKey of 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is GWUVYHPINUFKHY-QKVUOUBSSA-N. The full InChI is InChI=1S/C47H35N3O7S4/c1-54-35-19-15-33(16-20-35)50(34-17-21-36(55-2)22-18-34)32-13-11-29(12-14-32)44-43-42(56-23-24-57-43)39(59-44)25-31(26-40-46(53)49(27-41(51)52)47(58)61-40)28-7-9-30(10-8-28)45-48-37-5-3-4-6-38(37)60-45/h3-22,25-26H,23-24,27H2,1-2H3,(H,51,52)/b31-25+,40-26-.

What are the key properties of 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 882.08 g/mol, XLogP of 11.32, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 147722342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).