(5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H13NO2S3 — CID 2131161

IUPAC(5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2sccc2C)SC1=S
InChIInChI=1S/C12H13NO2S3/c1-8-3-6-17-9(8)7-10-11(14)13(4-5-15-2)12(16)18-10/h3,6-7H,4-5H2,1-2H3/b10-7-
InChIKeyMGJBZKYPWBCRRQ-YFHOEESVSA-N
MW299.44 g/mol
LogP2.90
Rot. Bonds4

About (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2131161) has the molecular formula C12H13NO2S3 and a molecular weight of 299.44 g/mol. Its IUPAC name is (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2131161
Molecular FormulaC12H13NO2S3
Molecular Weight299.44 g/mol
Exact Mass299.01
IUPAC Name(5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2sccc2C)SC1=S
InChIInChI=1S/C12H13NO2S3/c1-8-3-6-17-9(8)7-10-11(14)13(4-5-15-2)12(16)18-10/h3,6-7H,4-5H2,1-2H3/b10-7-
InChIKeyMGJBZKYPWBCRRQ-YFHOEESVSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2131161) is (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2sccc2C)SC1=S.
What is the InChIKey of (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MGJBZKYPWBCRRQ-YFHOEESVSA-N. The full InChI is InChI=1S/C12H13NO2S3/c1-8-3-6-17-9(8)7-10-11(14)13(4-5-15-2)12(16)18-10/h3,6-7H,4-5H2,1-2H3/b10-7-.
What are the key properties of (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 299.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-methoxyethyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2131161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).