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

C22H17N3O3S2 — CID 121395575

IUPAC(5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2cc3ccc(Sc4nc5ccccc5[nH]4)cc3o2)C1=O
InChIInChI=1S/C22H17N3O3S2/c1-12(2)25-20(26)19(30-22(25)27)10-14-9-13-7-8-15(11-18(13)28-14)29-21-23-16-5-3-4-6-17(16)24-21/h3-12H,1-2H3,(H,23,24)/b19-10-
InChIKeyMDRDYZOOUBFIEK-GRSHGNNSSA-N
MW435.53 g/mol
LogP5.91
Rot. Bonds4

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

(5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121395575) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID121395575
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name(5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2cc3ccc(Sc4nc5ccccc5[nH]4)cc3o2)C1=O
InChIInChI=1S/C22H17N3O3S2/c1-12(2)25-20(26)19(30-22(25)27)10-14-9-13-7-8-15(11-18(13)28-14)29-21-23-16-5-3-4-6-17(16)24-21/h3-12H,1-2H3,(H,23,24)/b19-10-
InChIKeyMDRDYZOOUBFIEK-GRSHGNNSSA-N
XLogP5.91
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121395575) is (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2cc3ccc(Sc4nc5ccccc5[nH]4)cc3o2)C1=O.
What is the InChIKey of (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is MDRDYZOOUBFIEK-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-12(2)25-20(26)19(30-22(25)27)10-14-9-13-7-8-15(11-18(13)28-14)29-21-23-16-5-3-4-6-17(16)24-21/h3-12H,1-2H3,(H,23,24)/b19-10-.
What are the key properties of (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 435.53 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).