2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H25N3O4S — CID 126148931

IUPAC2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O
InChIInChI=1S/C22H25N3O4S/c1-2-9-25-21(27)19(30-22(25)28)11-15-13-24(18-8-4-3-7-17(15)18)14-20(26)23-12-16-6-5-10-29-16/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14H2,1H3,(H,23,26)/b19-11-/t16-/m1/s1
InChIKeyAPVRYFPZDNNXCT-VXIUPONVSA-N
MW427.53 g/mol
LogP3.38
Rot. Bonds7

About 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 126148931) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID126148931
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O
InChIInChI=1S/C22H25N3O4S/c1-2-9-25-21(27)19(30-22(25)28)11-15-13-24(18-8-4-3-7-17(15)18)14-20(26)23-12-16-6-5-10-29-16/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14H2,1H3,(H,23,26)/b19-11-/t16-/m1/s1
InChIKeyAPVRYFPZDNNXCT-VXIUPONVSA-N
XLogP3.38
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
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
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)-[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-[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-[7-ethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126137151
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126132718
2-[3-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126149558
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
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126134649
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 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) is 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O.
What is the InChIKey of 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is APVRYFPZDNNXCT-VXIUPONVSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-9-25-21(27)19(30-22(25)28)11-15-13-24(18-8-4-3-7-17(15)18)14-20(26)23-12-16-6-5-10-29-16/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14H2,1H3,(H,23,26)/b19-11-/t16-/m1/s1.
What are the key properties of 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 126148931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).