2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C20H21N3O3S2 — CID 126132204

IUPAC2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)SC1=S
InChIInChI=1S/C20H21N3O3S2/c1-22-19(25)17(28-20(22)27)9-13-11-23(16-7-3-2-6-15(13)16)12-18(24)21-10-14-5-4-8-26-14/h2-3,6-7,9,11,14H,4-5,8,10,12H2,1H3,(H,21,24)/b17-9-/t14-/m0/s1
InChIKeyGDJQWSZPJUZAOJ-DUPVFGOHSA-N
MW415.54 g/mol
LogP2.77
Rot. Bonds5

About 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 126132204) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID126132204
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)SC1=S
InChIInChI=1S/C20H21N3O3S2/c1-22-19(25)17(28-20(22)27)9-13-11-23(16-7-3-2-6-15(13)16)12-18(24)21-10-14-5-4-8-26-14/h2-3,6-7,9,11,14H,4-5,8,10,12H2,1H3,(H,21,24)/b17-9-/t14-/m0/s1
InChIKeyGDJQWSZPJUZAOJ-DUPVFGOHSA-N
XLogP2.77
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.77
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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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126137201
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126148931
2-[3-[(Z)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126132110
2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126144343
N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126154647
2-[3-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126130798
2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 27522477
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126145920
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126155482
N-(oxolan-2-ylmethyl)-2-[3-[(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 3455960
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 92651209

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 126132204) is 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)SC1=S.
What is the InChIKey of 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is GDJQWSZPJUZAOJ-DUPVFGOHSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-22-19(25)17(28-20(22)27)9-13-11-23(16-7-3-2-6-15(13)16)12-18(24)21-10-14-5-4-8-26-14/h2-3,6-7,9,11,14H,4-5,8,10,12H2,1H3,(H,21,24)/b17-9-/t14-/m0/s1.
What are the key properties of 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 415.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126132204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).