(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C18H13N5OS2 — CID 91901798

IUPAC(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2cccc3nccnc23)S/C1=N/c1nccs1
InChIInChI=1S/C18H13N5OS2/c1-2-9-23-16(24)14(26-18(23)22-17-21-8-10-25-17)11-12-4-3-5-13-15(12)20-7-6-19-13/h2-8,10-11H,1,9H2/b14-11-,22-18+
InChIKeyFSERWTQNRKYEPM-BAPXRPMLSA-N
MW379.47 g/mol
LogP3.88
Rot. Bonds4

About (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 91901798) has the molecular formula C18H13N5OS2 and a molecular weight of 379.47 g/mol. Its IUPAC name is (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
PubChem CID91901798
Molecular FormulaC18H13N5OS2
Molecular Weight379.47 g/mol
Exact Mass379.06
IUPAC Name(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2cccc3nccnc23)S/C1=N/c1nccs1
InChIInChI=1S/C18H13N5OS2/c1-2-9-23-16(24)14(26-18(23)22-17-21-8-10-25-17)11-12-4-3-5-13-15(12)20-7-6-19-13/h2-8,10-11H,1,9H2/b14-11-,22-18+
InChIKeyFSERWTQNRKYEPM-BAPXRPMLSA-N
XLogP3.88
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 91901798) is (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cccc3nccnc23)S/C1=N/c1nccs1.
What is the InChIKey of (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is FSERWTQNRKYEPM-BAPXRPMLSA-N. The full InChI is InChI=1S/C18H13N5OS2/c1-2-9-23-16(24)14(26-18(23)22-17-21-8-10-25-17)11-12-4-3-5-13-15(12)20-7-6-19-13/h2-8,10-11H,1,9H2/b14-11-,22-18+.
What are the key properties of (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 379.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 91901798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).