4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide

C18H13FN2O3S — CID 9405022

IUPAC4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NCc3ccc(F)cc3)cc2)S1
InChIInChI=1S/C18H13FN2O3S/c19-14-7-3-12(4-8-14)10-20-16(22)13-5-1-11(2-6-13)9-15-17(23)21-18(24)25-15/h1-9H,10H2,(H,20,22)(H,21,23,24)/b15-9-
InChIKeyMPFMSNZRAGCNOF-DHDCSXOGSA-N
MW356.38 g/mol
LogP3.08
Rot. Bonds4

About 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide

4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 9405022) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID9405022
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)NCc3ccc(F)cc3)cc2)S1
InChIInChI=1S/C18H13FN2O3S/c19-14-7-3-12(4-8-14)10-20-16(22)13-5-1-11(2-6-13)9-15-17(23)21-18(24)25-15/h1-9H,10H2,(H,20,22)(H,21,23,24)/b15-9-
InChIKeyMPFMSNZRAGCNOF-DHDCSXOGSA-N
XLogP3.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3485358
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide
CID 59122872
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
N-benzyl-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 2905869
4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4073346

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 9405022) is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide is O=C1NC(=O)/C(=C/c2ccc(C(=O)NCc3ccc(F)cc3)cc2)S1.
What is the InChIKey of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is MPFMSNZRAGCNOF-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c19-14-7-3-12(4-8-14)10-20-16(22)13-5-1-11(2-6-13)9-15-17(23)21-18(24)25-15/h1-9H,10H2,(H,20,22)(H,21,23,24)/b15-9-.
What are the key properties of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 356.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 9405022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).