(4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate

C42H36N4O10S4-2 — CID 59875829

About (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 59875829) has the molecular formula C42H36N4O10S4-2 and a molecular weight of 885.04 g/mol. Its IUPAC name is (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 59875829
• Molecular Formula: C42H36N4O10S4-2
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.13
• IUPAC Name: (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate
• SMILES: CN1C(=CC2=C([O-])/C(=C/C=C3\SC(=S)N(CCC(=O)O)C3=O)C2=O)C(C)(C)c2cc3c(cc21)N(C)C(=CC1=C([O-])/C(=C\C=C2\SC(=S)N(CCC(=O)O)C2=O)C1=O)C3(C)C
• InChI: InChI=1S/C42H38N4O10S4/c1-41(2)23-17-24-26(18-25(23)43(5)29(41)15-21-33(51)19(34(21)52)7-9-27-37(55)45(39(57)59-27)13-11-31(47)48)44(6)30(42(24,3)4)16-22-35(53)20(36(22)54)8-10-28-38(56)46(40(58)60-28)14-12-32(49)50/h7-10,15-18,51,53H,11-14H2,1-6H3,(H,47,48)(H,49,50)/p-2/b19-7-,20-8+,27-9-,28-10+,29-15?,30-16?
• InChIKey: RBZQUJXBLUAZGZ-JRCQFVDKSA-L
• XLogP: 3.59
• TPSA: 201.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 59875829) is (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate is CN1C(=CC2=C([O-])/C(=C/C=C3\SC(=S)N(CCC(=O)O)C3=O)C2=O)C(C)(C)c2cc3c(cc21)N(C)C(=CC1=C([O-])/C(=C\C=C2\SC(=S)N(CCC(=O)O)C2=O)C1=O)C3(C)C.

What is the InChIKey of (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate?

The InChIKey is RBZQUJXBLUAZGZ-JRCQFVDKSA-L. The full InChI is InChI=1S/C42H38N4O10S4/c1-41(2)23-17-24-26(18-25(23)43(5)29(41)15-21-33(51)19(34(21)52)7-9-27-37(55)45(39(57)59-27)13-11-31(47)48)44(6)30(42(24,3)4)16-22-35(53)20(36(22)54)8-10-28-38(56)46(40(58)60-28)14-12-32(49)50/h7-10,15-18,51,53H,11-14H2,1-6H3,(H,47,48)(H,49,50)/p-2/b19-7-,20-8+,27-9-,28-10+,29-15?,30-16?.

What are the key properties of (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate?

(4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 885.04 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59875829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).