N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

C16H16N4O2S3 — CID 4870069

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2cccs2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C16H16N4O2S3/c21-14(18-5-3-11-9-17-10-19-11)4-6-20-15(22)13(25-16(20)23)8-12-2-1-7-24-12/h1-2,7-10H,3-6H2,(H,17,19)(H,18,21)
InChIKeyVULCVEWHWXYJKX-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.42
Rot. Bonds7

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

N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4870069) has the molecular formula C16H16N4O2S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
PubChem CID4870069
Molecular FormulaC16H16N4O2S3
Molecular Weight392.53 g/mol
Exact Mass392.04
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2cccs2)SC1=S)NCCc1cnc[nH]1
InChIInChI=1S/C16H16N4O2S3/c21-14(18-5-3-11-9-17-10-19-11)4-6-20-15(22)13(25-16(20)23)8-12-2-1-7-24-12/h1-2,7-10H,3-6H2,(H,17,19)(H,18,21)
InChIKeyVULCVEWHWXYJKX-UHFFFAOYSA-N
XLogP2.42
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 4893381
6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16629931
N-[2-(1H-indol-3-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4972045
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 1396325
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 4971615
N-[2-(1H-imidazol-5-yl)ethyl]-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4892665
N-[2-(1H-imidazol-5-yl)ethyl]-2-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4900744
N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 2109863
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 6237218
2-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629983
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886502

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (CID 4870069) is N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)C(=Cc2cccs2)SC1=S)NCCc1cnc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is VULCVEWHWXYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S3/c21-14(18-5-3-11-9-17-10-19-11)4-6-20-15(22)13(25-16(20)23)8-12-2-1-7-24-12/h1-2,7-10H,3-6H2,(H,17,19)(H,18,21).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 392.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4870069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).