N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H16ClN3O8S — CID 4999001

IUPACN-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1Cl
InChIInChI=1S/C20H16ClN3O8S/c1-31-14-4-3-11(8-12(14)21)22-17(25)9-23-19(27)16(33-20(23)28)7-10-5-13(24(29)30)18(26)15(6-10)32-2/h3-8,26H,9H2,1-2H3,(H,22,25)
InChIKeySOUFBKVEJDOGHD-UHFFFAOYSA-N
MW493.88 g/mol
LogP3.65
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4999001) has the molecular formula C20H16ClN3O8S and a molecular weight of 493.88 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID4999001
Molecular FormulaC20H16ClN3O8S
Molecular Weight493.88 g/mol
Exact Mass493.03
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1Cl
InChIInChI=1S/C20H16ClN3O8S/c1-31-14-4-3-11(8-12(14)21)22-17(25)9-23-19(27)16(33-20(23)28)7-10-5-13(24(29)30)18(26)15(6-10)32-2/h3-8,26H,9H2,1-2H3,(H,22,25)
InChIKeySOUFBKVEJDOGHD-UHFFFAOYSA-N
XLogP3.65
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281949
2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126159313
2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126339900
2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2254881
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160185
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126226228
2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126358856
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126276987
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126177530
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(4-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280749
2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126368386

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 4999001) is N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is SOUFBKVEJDOGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O8S/c1-31-14-4-3-11(8-12(14)21)22-17(25)9-23-19(27)16(33-20(23)28)7-10-5-13(24(29)30)18(26)15(6-10)32-2/h3-8,26H,9H2,1-2H3,(H,22,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 493.88 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4999001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).