2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid

C26H35N3O10S2 — CID 158451674

IUPAC2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)N(C)OC)c1ccc(N2CCCS2(=O)=O)cc1.COC(C(=O)O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C14H20N2O5S.C12H15NO5S/c1-15(21-3)14(17)13(20-2)11-5-7-12(8-6-11)16-9-4-10-22(16,18)19;1-18-11(12(14)15)9-3-5-10(6-4-9)13-7-2-8-19(13,16)17/h5-8,13H,4,9-10H2,1-3H3;3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyHEBONYNAWONBLV-UHFFFAOYSA-N
MW613.71 g/mol
LogP1.93
Rot. Bonds9

About 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid

2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid (PubChem CID 158451674) has the molecular formula C26H35N3O10S2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid
PubChem CID158451674
Molecular FormulaC26H35N3O10S2
Molecular Weight613.71 g/mol
Exact Mass613.18
IUPAC Name2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)N(C)OC)c1ccc(N2CCCS2(=O)=O)cc1.COC(C(=O)O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C14H20N2O5S.C12H15NO5S/c1-15(21-3)14(17)13(20-2)11-5-7-12(8-6-11)16-9-4-10-22(16,18)19;1-18-11(12(14)15)9-3-5-10(6-4-9)13-7-2-8-19(13,16)17/h5-8,13H,4,9-10H2,1-3H3;3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyHEBONYNAWONBLV-UHFFFAOYSA-N
XLogP1.93
TPSA160.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid
CID 58431987
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methoxy-N-methylbenzamide
CID 47121212
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxybenzoic acid
CID 71252082
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine;hydrochloride
CID 75414041
(1R)-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylethanamine
CID 93256546
N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid
CID 158223735
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(2S)-2-(4-chlorophenyl)-2-(dimethylamino)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 92614522
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methyl-N-(2-methylpropyl)benzamide
CID 134058834
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]acetamide
CID 7627611
(E)-N-(dicyclopropylmethyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 49342808

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid (CID 158451674) is 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid is COC(C(=O)N(C)OC)c1ccc(N2CCCS2(=O)=O)cc1.COC(C(=O)O)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid?
The InChIKey is HEBONYNAWONBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S.C12H15NO5S/c1-15(21-3)14(17)13(20-2)11-5-7-12(8-6-11)16-9-4-10-22(16,18)19;1-18-11(12(14)15)9-3-5-10(6-4-9)13-7-2-8-19(13,16)17/h5-8,13H,4,9-10H2,1-3H3;3-6,11H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid?
2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid has a molecular weight of 613.71 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N,2-dimethoxy-N-methylacetamide;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxyacetic acid is sourced from PubChem (CID 158451674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).