(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H18N2O2S — CID 18973409

IUPAC(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc3c2ccn3CCCc2ccccc2)S1
InChIInChI=1S/C21H18N2O2S/c24-20-19(26-21(25)22-20)14-16-9-4-10-18-17(16)11-13-23(18)12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-11,13-14H,5,8,12H2,(H,22,24,25)/b19-14-
InChIKeyPDAPVTAAKXGYAP-RGEXLXHISA-N
MW362.45 g/mol
LogP4.60
Rot. Bonds5

About (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18973409) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18973409
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc3c2ccn3CCCc2ccccc2)S1
InChIInChI=1S/C21H18N2O2S/c24-20-19(26-21(25)22-20)14-16-9-4-10-18-17(16)11-13-23(18)12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-11,13-14H,5,8,12H2,(H,22,24,25)/b19-14-
InChIKeyPDAPVTAAKXGYAP-RGEXLXHISA-N
XLogP4.60
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18973409) is (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cccc3c2ccn3CCCc2ccccc2)S1.
What is the InChIKey of (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PDAPVTAAKXGYAP-RGEXLXHISA-N. The full InChI is InChI=1S/C21H18N2O2S/c24-20-19(26-21(25)22-20)14-16-9-4-10-18-17(16)11-13-23(18)12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-11,13-14H,5,8,12H2,(H,22,24,25)/b19-14-.
What are the key properties of (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 362.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18973409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).