(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C10H8N2O3S3 — CID 2140426

IUPAC(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)SC1=S
InChIInChI=1S/C10H8N2O3S3/c1-2-11-9(13)7(18-10(11)16)5-6-3-4-8(17-6)12(14)15/h3-5H,2H2,1H3/b7-5+
InChIKeyGDUHHWQZXWNINF-FNORWQNLSA-N
MW300.39 g/mol
LogP2.88
Rot. Bonds3

About (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2140426) has the molecular formula C10H8N2O3S3 and a molecular weight of 300.39 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2140426
Molecular FormulaC10H8N2O3S3
Molecular Weight300.39 g/mol
Exact Mass299.97
IUPAC Name(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)SC1=S
InChIInChI=1S/C10H8N2O3S3/c1-2-11-9(13)7(18-10(11)16)5-6-3-4-8(17-6)12(14)15/h3-5H,2H2,1H3/b7-5+
InChIKeyGDUHHWQZXWNINF-FNORWQNLSA-N
XLogP2.88
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-nitrothiophen-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 6011097
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 6012169
(E)-3-(5-nitrothiophen-2-yl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 6115727
3,8-Diazabicyclo(3.2.1)octane, 8-methyl-3-((2'-nitrothien-5'-yl)vinyl)carbonyl-
CID 6436675
3,8-Diazabicyclo(3.2.1)octane, 3-methyl-8-((2'-nitrothien-5'-yl)vinyl)carbonyl-
CID 6436676
(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1551636
(Z)-3-isopropyl-5-((5-nitrothiophen-2-yl)methylene)-2-thioxothiazolidin-4-one
CID 2140441
1-[(5-Nitro-2-thienyl)methyl]pyrrolidine
CID 2845949
1-[(E)-1-(5-nitrothiophen-2-yl)hex-1-en-2-yl]pyrrolidine
CID 11119493
2,2,2-trifluoro-N-methyl-N-[2-(5-nitrothiophen-2-yl)ethyl]acetamide
CID 164898288
(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 49890541
3-(5-Nitro-2-thiophenyl)-1-(1-pyrrolidinyl)-2-propen-1-one
CID 4105094

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2140426) is (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GDUHHWQZXWNINF-FNORWQNLSA-N. The full InChI is InChI=1S/C10H8N2O3S3/c1-2-11-9(13)7(18-10(11)16)5-6-3-4-8(17-6)12(14)15/h3-5H,2H2,1H3/b7-5+.
What are the key properties of (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 300.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2140426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).