N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H17ClN2O6S — CID 126164880

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H17ClN2O6S/c1-2-28-15-5-3-13(22)7-12(15)8-18-20(26)24(21(27)31-18)10-19(25)23-14-4-6-16-17(9-14)30-11-29-16/h3-9H,2,10-11H2,1H3,(H,23,25)/b18-8+
InChIKeyYMOXLCXWQVRAIT-QGMBQPNBSA-N
MW460.90 g/mol
LogP4.14
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126164880) has the molecular formula C21H17ClN2O6S and a molecular weight of 460.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126164880
Molecular FormulaC21H17ClN2O6S
Molecular Weight460.90 g/mol
Exact Mass460.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H17ClN2O6S/c1-2-28-15-5-3-13(22)7-12(15)8-18-20(26)24(21(27)31-18)10-19(25)23-14-4-6-16-17(9-14)30-11-29-16/h3-9H,2,10-11H2,1H3,(H,23,25)/b18-8+
InChIKeyYMOXLCXWQVRAIT-QGMBQPNBSA-N
XLogP4.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(E)-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-4-bromophenoxy]acetate
CID 126157043
2-[(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126113399
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172570
2-[(5Z)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126216963
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126162135
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182528
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172426
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126177166
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126200552
2-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126213281
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172849
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157594

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126164880) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is YMOXLCXWQVRAIT-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H17ClN2O6S/c1-2-28-15-5-3-13(22)7-12(15)8-18-20(26)24(21(27)31-18)10-19(25)23-14-4-6-16-17(9-14)30-11-29-16/h3-9H,2,10-11H2,1H3,(H,23,25)/b18-8+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 460.90 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126164880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).