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

C14H13N3O2S4 — CID 2886502

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2cccs2)SC1=S)NC1=NCCS1
InChIInChI=1S/C14H13N3O2S4/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/h1-2,6,8H,3-5,7H2,(H,15,16,18)
InChIKeyVPMWGEHWRUKTCZ-UHFFFAOYSA-N
MW383.55 g/mol
LogP2.56
Rot. Bonds4

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

N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 2886502) has the molecular formula C14H13N3O2S4 and a molecular weight of 383.55 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
PubChem CID2886502
Molecular FormulaC14H13N3O2S4
Molecular Weight383.55 g/mol
Exact Mass382.99
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)C(=Cc2cccs2)SC1=S)NC1=NCCS1
InChIInChI=1S/C14H13N3O2S4/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/h1-2,6,8H,3-5,7H2,(H,15,16,18)
InChIKeyVPMWGEHWRUKTCZ-UHFFFAOYSA-N
XLogP2.56
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 52.56
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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Related Compounds

N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757272
3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 1344686
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 2892497
3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 4760153
N-(1,3-benzodioxol-5-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886797
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756297
2-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629983
N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1370984
(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1370636
N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 34063889
N-(2-chlorophenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1396316
6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16629931

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of 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) is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)C(=Cc2cccs2)SC1=S)NC1=NCCS1.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is VPMWGEHWRUKTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S4/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/h1-2,6,8H,3-5,7H2,(H,15,16,18).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 383.55 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 2886502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).