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

C19H17N3O3S2 — CID 121395592

IUPAC(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCc1cccc2[nH]c(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)nc12
InChIInChI=1S/C19H17N3O3S2/c1-10(2)22-17(23)14(26-19(22)24)9-12-7-8-15(25-12)27-18-20-13-6-4-5-11(3)16(13)21-18/h4-10H,1-3H3,(H,20,21)/b14-9-
InChIKeyHVSXTBCAARDOIU-ZROIWOOFSA-N
MW399.50 g/mol
LogP5.06
Rot. Bonds4

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

(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121395592) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (5Z)-5-[[5-[(4-methyl-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-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID121395592
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCc1cccc2[nH]c(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)nc12
InChIInChI=1S/C19H17N3O3S2/c1-10(2)22-17(23)14(26-19(22)24)9-12-7-8-15(25-12)27-18-20-13-6-4-5-11(3)16(13)21-18/h4-10H,1-3H3,(H,20,21)/b14-9-
InChIKeyHVSXTBCAARDOIU-ZROIWOOFSA-N
XLogP5.06
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.06
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-[[5-[(4-methyl-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-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121395592) is (5Z)-5-[[5-[(4-methyl-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-[(4-methyl-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-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is Cc1cccc2[nH]c(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)nc12.
What is the InChIKey of (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is HVSXTBCAARDOIU-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-10(2)22-17(23)14(26-19(22)24)9-12-7-8-15(25-12)27-18-20-13-6-4-5-11(3)16(13)21-18/h4-10H,1-3H3,(H,20,21)/b14-9-.
What are the key properties of (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 399.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).