(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H18N4O2S2 — CID 24756228

IUPAC(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(-n4cccc4)cc3)o2)SC(=S)N1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H18N4O2S2/c31-25-23(34-26(33)30(25)16-24-27-20-5-1-2-6-21(20)28-24)15-19-11-12-22(32-19)17-7-9-18(10-8-17)29-13-3-4-14-29/h1-15H,16H2,(H,27,28)/b23-15-
InChIKeyNWMFAMAVUYQZGI-HAHDFKILSA-N
MW482.59 g/mol
LogP6.01
Rot. Bonds5

About (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 24756228) has the molecular formula C26H18N4O2S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID24756228
Molecular FormulaC26H18N4O2S2
Molecular Weight482.59 g/mol
Exact Mass482.09
IUPAC Name(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(-n4cccc4)cc3)o2)SC(=S)N1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H18N4O2S2/c31-25-23(34-26(33)30(25)16-24-27-20-5-1-2-6-21(20)28-24)15-19-11-12-22(32-19)17-7-9-18(10-8-17)29-13-3-4-14-29/h1-15H,16H2,(H,27,28)/b23-15-
InChIKeyNWMFAMAVUYQZGI-HAHDFKILSA-N
XLogP6.01
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 24756228) is (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccc(-n4cccc4)cc3)o2)SC(=S)N1Cc1nc2ccccc2[nH]1.
What is the InChIKey of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NWMFAMAVUYQZGI-HAHDFKILSA-N. The full InChI is InChI=1S/C26H18N4O2S2/c31-25-23(34-26(33)30(25)16-24-27-20-5-1-2-6-21(20)28-24)15-19-11-12-22(32-19)17-7-9-18(10-8-17)29-13-3-4-14-29/h1-15H,16H2,(H,27,28)/b23-15-.
What are the key properties of (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.59 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[[5-(4-pyrrol-1-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 24756228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).