2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide

C28H24N2O4S2 — CID 71833755

IUPAC2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
SMILESCOc1cc(C=C2SC(=S)N(C3CC3)C2=O)ccc1OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O4S2/c1-33-24-16-19(17-25-27(32)30(22-13-14-22)28(35)36-25)12-15-23(24)34-18-26(31)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-12,15-17,22H,13-14,18H2,1H3
InChIKeyMCEACGYYDYAPKY-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.80
Rot. Bonds8

About 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide

2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide (PubChem CID 71833755) has the molecular formula C28H24N2O4S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
PubChem CID71833755
Molecular FormulaC28H24N2O4S2
Molecular Weight516.64 g/mol
Exact Mass516.12
IUPAC Name2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
SMILESCOc1cc(C=C2SC(=S)N(C3CC3)C2=O)ccc1OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O4S2/c1-33-24-16-19(17-25-27(32)30(22-13-14-22)28(35)36-25)12-15-23(24)34-18-26(31)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-12,15-17,22H,13-14,18H2,1H3
InChIKeyMCEACGYYDYAPKY-UHFFFAOYSA-N
XLogP5.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 44821247
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909011
ethyl 4-[[2-[4-[(Z)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoate
CID 44821236
2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(2-propan-2-ylphenyl)acetamide
CID 126353232
2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43862956
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45047445
ethyl 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873096
(5Z)-3-cyclopropyl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821249
2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 2720922
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6582237
(5Z)-3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353673
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6888150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The IUPAC name of 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide (CID 71833755) is 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The canonical SMILES for 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide is COc1cc(C=C2SC(=S)N(C3CC3)C2=O)ccc1OCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The InChIKey is MCEACGYYDYAPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S2/c1-33-24-16-19(17-25-27(32)30(22-13-14-22)28(35)36-25)12-15-23(24)34-18-26(31)29(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-12,15-17,22H,13-14,18H2,1H3.
What are the key properties of 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide has a molecular weight of 516.64 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide is sourced from PubChem (CID 71833755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).