(5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C20H17N3O4S2 — CID 121396279

IUPAC(5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIInChI=1S/C20H17N3O4S2/c1-10(2)23-18(25)16(28-20(23)26)9-13-5-7-17(27-13)29-19-21-14-6-4-12(11(3)24)8-15(14)22-19/h4-10H,1-3H3,(H,21,22)/b16-9-
InChIKeyVTHOBYNORYLPHA-SXGWCWSVSA-N
MW427.51 g/mol
LogP4.95
Rot. Bonds5

About (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121396279) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID121396279
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name(5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIInChI=1S/C20H17N3O4S2/c1-10(2)23-18(25)16(28-20(23)26)9-13-5-7-17(27-13)29-19-21-14-6-4-12(11(3)24)8-15(14)22-19/h4-10H,1-3H3,(H,21,22)/b16-9-
InChIKeyVTHOBYNORYLPHA-SXGWCWSVSA-N
XLogP4.95
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121396279) is (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1.
What is the InChIKey of (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is VTHOBYNORYLPHA-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-10(2)23-18(25)16(28-20(23)26)9-13-5-7-17(27-13)29-19-21-14-6-4-12(11(3)24)8-15(14)22-19/h4-10H,1-3H3,(H,21,22)/b16-9-.
What are the key properties of (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 427.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121396279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).