2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide

C20H17ClN2O3S2 — CID 126391085

IUPAC2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)SC1=S
InChIInChI=1S/C20H17ClN2O3S2/c1-2-23-19(25)17(28-20(23)27)11-13-8-9-16(15(21)10-13)26-12-18(24)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,24)/b17-11-
InChIKeyMCNNAMMPJCVTSF-BOPFTXTBSA-N
MW432.95 g/mol
LogP4.58
Rot. Bonds6

About 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 126391085) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID126391085
Molecular FormulaC20H17ClN2O3S2
Molecular Weight432.95 g/mol
Exact Mass432.04
IUPAC Name2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)SC1=S
InChIInChI=1S/C20H17ClN2O3S2/c1-2-23-19(25)17(28-20(23)27)11-13-8-9-16(15(21)10-13)26-12-18(24)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,24)/b17-11-
InChIKeyMCNNAMMPJCVTSF-BOPFTXTBSA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-chloro-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126252233
2-[2-chloro-4-[(Z)-[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126273849
2-[2-chloro-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 21380220
2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126333385
2-[2-chloro-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126262404
2-[2-chloro-4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126271916
2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide
CID 126391952
N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126271779
2-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126336895
2-[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-chlorophenyl)acetamide
CID 126341058
2-[(5Z)-5-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126386308
2-[2-chloro-4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126272896

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 126391085) is 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide is CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)SC1=S.
What is the InChIKey of 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is MCNNAMMPJCVTSF-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/c1-2-23-19(25)17(28-20(23)27)11-13-8-9-16(15(21)10-13)26-12-18(24)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,24)/b17-11-.
What are the key properties of 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 432.95 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126391085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).