N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H15FN2O6S — CID 126259094

IUPACN-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc2c1OCO2
InChIInChI=1S/C20H15FN2O6S/c1-27-14-5-11(6-15-18(14)29-10-28-15)7-16-19(25)23(20(26)30-16)9-17(24)22-13-4-2-3-12(21)8-13/h2-8H,9-10H2,1H3,(H,22,24)/b16-7+
InChIKeyYFWPAKFXCSDQOS-FRKPEAEDSA-N
MW430.41 g/mol
LogP3.24
Rot. Bonds5

About N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126259094) has the molecular formula C20H15FN2O6S and a molecular weight of 430.41 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126259094
Molecular FormulaC20H15FN2O6S
Molecular Weight430.41 g/mol
Exact Mass430.06
IUPAC NameN-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc2c1OCO2
InChIInChI=1S/C20H15FN2O6S/c1-27-14-5-11(6-15-18(14)29-10-28-15)7-16-19(25)23(20(26)30-16)9-17(24)22-13-4-2-3-12(21)8-13/h2-8H,9-10H2,1H3,(H,22,24)/b16-7+
InChIKeyYFWPAKFXCSDQOS-FRKPEAEDSA-N
XLogP3.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.24
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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126163866
N-(3-fluorophenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126238216
2-[(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126236099
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170580
N-(1,3-benzodioxol-5-yl)-2-[5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3908393
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126247561
2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126255481
N-(3-fluorophenyl)-2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126246782
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126165347
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126161869
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-fluorophenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126245927

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126259094) is N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc2c1OCO2.
What is the InChIKey of N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is YFWPAKFXCSDQOS-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H15FN2O6S/c1-27-14-5-11(6-15-18(14)29-10-28-15)7-16-19(25)23(20(26)30-16)9-17(24)22-13-4-2-3-12(21)8-13/h2-8H,9-10H2,1H3,(H,22,24)/b16-7+.
What are the key properties of N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 430.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126259094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).