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

C21H21N3O3S2 — CID 121395636

IUPAC(5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIInChI=1S/C21H21N3O3S2/c1-11(2)13-5-7-15-16(9-13)23-20(22-15)29-18-8-6-14(27-18)10-17-19(25)24(12(3)4)21(26)28-17/h5-12H,1-4H3,(H,22,23)/b17-10-
InChIKeyYQRYRJKKXYXDDA-YVLHZVERSA-N
MW427.55 g/mol
LogP5.88
Rot. Bonds5

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

(5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 121395636) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID121395636
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name(5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIInChI=1S/C21H21N3O3S2/c1-11(2)13-5-7-15-16(9-13)23-20(22-15)29-18-8-6-14(27-18)10-17-19(25)24(12(3)4)21(26)28-17/h5-12H,1-4H3,(H,22,23)/b17-10-
InChIKeyYQRYRJKKXYXDDA-YVLHZVERSA-N
XLogP5.88
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.88
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)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 121395636) is (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1.
What is the InChIKey of (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YQRYRJKKXYXDDA-YVLHZVERSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-11(2)13-5-7-15-16(9-13)23-20(22-15)29-18-8-6-14(27-18)10-17-19(25)24(12(3)4)21(26)28-17/h5-12H,1-4H3,(H,22,23)/b17-10-.
What are the key properties of (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.55 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).