3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C18H15N3O2S3 — CID 1321247

IUPAC3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1
InChIInChI=1S/C18H15N3O2S3/c22-15(20-17-19-10-12-25-17)9-11-21-16(23)14(26-18(21)24)8-4-7-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,20,22)/b7-4+,14-8-
InChIKeyCVQBLXQDYGEFLX-UQAUATQKSA-N
MW401.54 g/mol
LogP3.93
Rot. Bonds6

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

3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 1321247) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID1321247
Molecular FormulaC18H15N3O2S3
Molecular Weight401.54 g/mol
Exact Mass401.03
IUPAC Name3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1
InChIInChI=1S/C18H15N3O2S3/c22-15(20-17-19-10-12-25-17)9-11-21-16(23)14(26-18(21)24)8-4-7-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,20,22)/b7-4+,14-8-
InChIKeyCVQBLXQDYGEFLX-UQAUATQKSA-N
XLogP3.93
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 1321247) is 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1.
What is the InChIKey of 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is CVQBLXQDYGEFLX-UQAUATQKSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c22-15(20-17-19-10-12-25-17)9-11-21-16(23)14(26-18(21)24)8-4-7-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,20,22)/b7-4+,14-8-.
What are the key properties of 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 401.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 1321247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).