(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C27H23N5O4S2 — CID 6525677

IUPAC(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H23N5O4S2/c33-23(31-14-12-30(13-15-31)18-6-2-1-3-7-18)17-32-25(34)22(37-27(32)35)16-19-10-11-24(36-19)38-26-28-20-8-4-5-9-21(20)29-26/h1-11,16H,12-15,17H2,(H,28,29)/b22-16-
InChIKeyTUCAURPTHGFOLT-JWGURIENSA-N
MW545.65 g/mol
LogP4.69
Rot. Bonds6

About (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6525677) has the molecular formula C27H23N5O4S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID6525677
Molecular FormulaC27H23N5O4S2
Molecular Weight545.65 g/mol
Exact Mass545.12
IUPAC Name(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H23N5O4S2/c33-23(31-14-12-30(13-15-31)18-6-2-1-3-7-18)17-32-25(34)22(37-27(32)35)16-19-10-11-24(36-19)38-26-28-20-8-4-5-9-21(20)29-26/h1-11,16H,12-15,17H2,(H,28,29)/b22-16-
InChIKeyTUCAURPTHGFOLT-JWGURIENSA-N
XLogP4.69
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 6525677) is (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is TUCAURPTHGFOLT-JWGURIENSA-N. The full InChI is InChI=1S/C27H23N5O4S2/c33-23(31-14-12-30(13-15-31)18-6-2-1-3-7-18)17-32-25(34)22(37-27(32)35)16-19-10-11-24(36-19)38-26-28-20-8-4-5-9-21(20)29-26/h1-11,16H,12-15,17H2,(H,28,29)/b22-16-.
What are the key properties of (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 545.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6525677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).