N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C19H22N2O3S2 — CID 6531804

IUPACN-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(CCO)C(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S
InChIInChI=1S/C19H22N2O3S2/c1-3-20(9-10-22)17(23)13-21-18(24)16(26-19(21)25)12-14(2)11-15-7-5-4-6-8-15/h4-8,11-12,22H,3,9-10,13H2,1-2H3/b14-11+,16-12-
InChIKeyQHICXLNWYAGCSQ-YUTYINLDSA-N
MW390.53 g/mol
LogP2.67
Rot. Bonds7

About N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6531804) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID6531804
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC NameN-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(CCO)C(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S
InChIInChI=1S/C19H22N2O3S2/c1-3-20(9-10-22)17(23)13-21-18(24)16(26-19(21)25)12-14(2)11-15-7-5-4-6-8-15/h4-8,11-12,22H,3,9-10,13H2,1-2H3/b14-11+,16-12-
InChIKeyQHICXLNWYAGCSQ-YUTYINLDSA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
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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Related Compounds

2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
methyl 2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384019
N-benzyl-N-ethyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531695
2-[methyl-[2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27426141
N-tert-butyl-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6531799
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531739
5-(2-methyl-3-phenylprop-2-enylidene)-3-(2-oxo-2-phenothiazin-10-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5114547
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 3599149
2-methyl-N'-[2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 4760487
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6531804) is N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CCN(CCO)C(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S.
What is the InChIKey of N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QHICXLNWYAGCSQ-YUTYINLDSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-3-20(9-10-22)17(23)13-21-18(24)16(26-19(21)25)12-14(2)11-15-7-5-4-6-8-15/h4-8,11-12,22H,3,9-10,13H2,1-2H3/b14-11+,16-12-.
What are the key properties of N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 390.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxyethyl)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6531804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).