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

C14H11N3O2S4 — CID 16631856

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nccs1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C14H11N3O2S4/c1-8(11(18)16-13-15-4-6-22-13)17-12(19)10(23-14(17)20)7-9-3-2-5-21-9/h2-8H,1H3,(H,15,16,18)/b10-7-
InChIKeyWTRMLEHHCJMDIU-YFHOEESVSA-N
MW381.53 g/mol
LogP3.43
Rot. Bonds4

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 16631856) has the molecular formula C14H11N3O2S4 and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID16631856
Molecular FormulaC14H11N3O2S4
Molecular Weight381.53 g/mol
Exact Mass380.97
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nccs1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C14H11N3O2S4/c1-8(11(18)16-13-15-4-6-22-13)17-12(19)10(23-14(17)20)7-9-3-2-5-21-9/h2-8H,1H3,(H,15,16,18)/b10-7-
InChIKeyWTRMLEHHCJMDIU-YFHOEESVSA-N
XLogP3.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
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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Related Compounds

2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16631864
2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16631874
3-[[(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
CID 41493358
2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
CID 92946355
2-hydroxy-5-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6226179
2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4896548
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6226060
(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 1391072
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
(2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 41029143
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 16631856) is 2-[(5Z)-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 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is CC(C(=O)Nc1nccs1)N1C(=O)/C(=C/c2cccs2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is WTRMLEHHCJMDIU-YFHOEESVSA-N. The full InChI is InChI=1S/C14H11N3O2S4/c1-8(11(18)16-13-15-4-6-22-13)17-12(19)10(23-14(17)20)7-9-3-2-5-21-9/h2-8H,1H3,(H,15,16,18)/b10-7-.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
2-[(5Z)-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, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-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 16631856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).