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

C21H15ClN2O4S — CID 118731320

IUPACN-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C21H15ClN2O4S/c1-2-10-24-20(26)18(29-21(24)27)11-14-6-8-17(9-7-14)28-13-19(25)23-16-5-3-4-15(22)12-16/h1,3-9,11-12H,10,13H2,(H,23,25)/b18-11-
InChIKeyYYWQQLFVTZWIPL-WQRHYEAKSA-N
MW426.88 g/mol
LogP4.03
Rot. Bonds6

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

N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 118731320) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID118731320
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC NameN-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESC#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O
InChIInChI=1S/C21H15ClN2O4S/c1-2-10-24-20(26)18(29-21(24)27)11-14-6-8-17(9-7-14)28-13-19(25)23-16-5-3-4-15(22)12-16/h1,3-9,11-12H,10,13H2,(H,23,25)/b18-11-
InChIKeyYYWQQLFVTZWIPL-WQRHYEAKSA-N
XLogP4.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 118731320) is N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is YYWQQLFVTZWIPL-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c1-2-10-24-20(26)18(29-21(24)27)11-14-6-8-17(9-7-14)28-13-19(25)23-16-5-3-4-15(22)12-16/h1,3-9,11-12H,10,13H2,(H,23,25)/b18-11-.
What are the key properties of N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 426.88 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 118731320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).