N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C20H18N2O4S2 — CID 18808593

IUPACN-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCCOc1ccccc1NC(=O)COc1ccccc1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C20H18N2O4S2/c1-2-25-16-10-6-4-8-14(16)21-18(23)12-26-15-9-5-3-7-13(15)11-17-19(24)22-20(27)28-17/h3-11H,2,12H2,1H3,(H,21,23)(H,22,24,27)/b17-11-
InChIKeyMMXBAVGOTZCXTI-BOPFTXTBSA-N
MW414.51 g/mol
LogP3.59
Rot. Bonds7

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

N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 18808593) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID18808593
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC NameN-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCCOc1ccccc1NC(=O)COc1ccccc1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C20H18N2O4S2/c1-2-25-16-10-6-4-8-14(16)21-18(23)12-26-15-9-5-3-7-13(15)11-17-19(24)22-20(27)28-17/h3-11H,2,12H2,1H3,(H,21,23)(H,22,24,27)/b17-11-
InChIKeyMMXBAVGOTZCXTI-BOPFTXTBSA-N
XLogP3.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
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

N-(4-methylphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634095
2-[4-chloro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 18808466
2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 124660504
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 44821100
N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808538
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16634203
2-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 53448223
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 18808593) is N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is CCOc1ccccc1NC(=O)COc1ccccc1/C=C1\SC(=S)NC1=O.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is MMXBAVGOTZCXTI-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-2-25-16-10-6-4-8-14(16)21-18(23)12-26-15-9-5-3-7-13(15)11-17-19(24)22-20(27)28-17/h3-11H,2,12H2,1H3,(H,21,23)(H,22,24,27)/b17-11-.
What are the key properties of N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 414.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 18808593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).