2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide

C16H14N2O5S — CID 1227929

IUPAC2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCC(N)=O)c(OC)c2)C1=O
InChIInChI=1S/C16H14N2O5S/c1-3-6-18-15(20)13(24-16(18)21)8-10-4-5-11(12(7-10)22-2)23-9-14(17)19/h1,4-5,7-8H,6,9H2,2H3,(H2,17,19)/b13-8-
InChIKeyDBXOLPKJMLCCDY-JYRVWZFOSA-N
MW346.36 g/mol
LogP1.23
Rot. Bonds6

About 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide

2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 1227929) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
PubChem CID1227929
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCC(N)=O)c(OC)c2)C1=O
InChIInChI=1S/C16H14N2O5S/c1-3-6-18-15(20)13(24-16(18)21)8-10-4-5-11(12(7-10)22-2)23-9-14(17)19/h1,4-5,7-8H,6,9H2,2H3,(H2,17,19)/b13-8-
InChIKeyDBXOLPKJMLCCDY-JYRVWZFOSA-N
XLogP1.23
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 2912391
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 1329908
(2R)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 7046808
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 1209849
2-[4-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 5227211
2-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 6307197
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3481793
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2910834
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1245137
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide (CID 1227929) is 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide is C#CCN1C(=O)S/C(=C\c2ccc(OCC(N)=O)c(OC)c2)C1=O.
What is the InChIKey of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is DBXOLPKJMLCCDY-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-3-6-18-15(20)13(24-16(18)21)8-10-4-5-11(12(7-10)22-2)23-9-14(17)19/h1,4-5,7-8H,6,9H2,2H3,(H2,17,19)/b13-8-.
What are the key properties of 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide?
2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 346.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 1227929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).