3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C14H11N3O2S4 — CID 2063994

IUPAC3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nccs1
InChIInChI=1S/C14H11N3O2S4/c18-11(16-13-15-4-7-22-13)3-5-17-12(19)10(23-14(17)20)8-9-2-1-6-21-9/h1-2,4,6-8H,3,5H2,(H,15,16,18)/b10-8+
InChIKeyHHHQRODKUUBXNQ-CSKARUKUSA-N
MW381.53 g/mol
LogP3.43
Rot. Bonds5

About 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 2063994) has the molecular formula C14H11N3O2S4 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID2063994
Molecular FormulaC14H11N3O2S4
Molecular Weight381.53 g/mol
Exact Mass380.97
IUPAC Name3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nccs1
InChIInChI=1S/C14H11N3O2S4/c18-11(16-13-15-4-7-22-13)3-5-17-12(19)10(23-14(17)20)8-9-2-1-6-21-9/h1-2,4,6-8H,3,5H2,(H,15,16,18)/b10-8+
InChIKeyHHHQRODKUUBXNQ-CSKARUKUSA-N
XLogP3.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 2063994) is 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1nccs1.
What is the InChIKey of 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is HHHQRODKUUBXNQ-CSKARUKUSA-N. The full InChI is InChI=1S/C14H11N3O2S4/c18-11(16-13-15-4-7-22-13)3-5-17-12(19)10(23-14(17)20)8-9-2-1-6-21-9/h1-2,4,6-8H,3,5H2,(H,15,16,18)/b10-8+.
What are the key properties of 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 381.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2063994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).