N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide

C22H17FN2O4S — CID 26184310

IUPACN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)oc2ccccc12
InChIInChI=1S/C22H17FN2O4S/c1-13-15-7-3-5-9-17(15)29-19(13)20(26)24-10-11-25-21(27)18(30-22(25)28)12-14-6-2-4-8-16(14)23/h2-9,12H,10-11H2,1H3,(H,24,26)/b18-12-
InChIKeySZRUOCUAIMNMJH-PDGQHHTCSA-N
MW424.45 g/mol
LogP4.35
Rot. Bonds5

About N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide

N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 26184310) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID26184310
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC NameN-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)oc2ccccc12
InChIInChI=1S/C22H17FN2O4S/c1-13-15-7-3-5-9-17(15)29-19(13)20(26)24-10-11-25-21(27)18(30-22(25)28)12-14-6-2-4-8-16(14)23/h2-9,12H,10-11H2,1H3,(H,24,26)/b18-12-
InChIKeySZRUOCUAIMNMJH-PDGQHHTCSA-N
XLogP4.35
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 2121393
3-(cyclohexylsulfanylmethyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-benzofuran-2-carboxamide
CID 5177160
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methylsulfonylbenzamide
CID 26184358
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559
(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
CID 60529913
2-(2-bromophenyl)-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687039
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 24564282

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 26184310) is N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)oc2ccccc12.
What is the InChIKey of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is SZRUOCUAIMNMJH-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-13-15-7-3-5-9-17(15)29-19(13)20(26)24-10-11-25-21(27)18(30-22(25)28)12-14-6-2-4-8-16(14)23/h2-9,12H,10-11H2,1H3,(H,24,26)/b18-12-.
What are the key properties of N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26184310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).