methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H15FN2O4S — CID 139237216

IUPACmethyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\C(=O)c2ccccc2F)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H15FN2O4S/c1-27-17(24)11-16-19(26)23(12-13-7-3-2-4-8-13)20(28-16)22-18(25)14-9-5-6-10-15(14)21/h2-11H,12H2,1H3/b16-11-,22-20-
InChIKeySZDCKRXUJYPPEY-OXRKSLHJSA-N
MW398.42 g/mol
LogP3.15
Rot. Bonds4

About methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139237216) has the molecular formula C20H15FN2O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139237216
Molecular FormulaC20H15FN2O4S
Molecular Weight398.42 g/mol
Exact Mass398.07
IUPAC Namemethyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\C(=O)c2ccccc2F)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H15FN2O4S/c1-27-17(24)11-16-19(26)23(12-13-7-3-2-4-8-13)20(28-16)22-18(25)14-9-5-6-10-15(14)21/h2-11H,12H2,1H3/b16-11-,22-20-
InChIKeySZDCKRXUJYPPEY-OXRKSLHJSA-N
XLogP3.15
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 3250428
(E)-methyl 2-(2-(4-fluorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135461890
methyl (2Z)-3-(4-fluorobenzyl)-2-[(4-fluorobenzyl)imino]-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518871
Methyl [3-allyl-2-(benzoylhydrazono)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6882452
methyl (2Z)-{2-[(biphenyl-4-ylcarbonyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}ethanoate
CID 135489775
(E)-methyl 2-(2-benzamido-4-oxothiazol-5(4H)-ylidene)acetate
CID 135455922
Ethyl 2-[(2-fluorophenyl)methylene]-7-methyl-3-oxo-5-phenyl-4,5-dihydro-1,3-th iazolidino[3,2-a]pyrimidine-6-carboxylate
CID 5910217
Methyl 3-benzyl-2-benzylimino-4-oxo-1,3-thiazine-6-carboxylate
CID 563803
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-fluoro-N-(4-fluorobenzoyl)benzamide
CID 744046
(2-(benzylthio)-4,5-dihydro-1H-imidazol-1-yl)(4-fluorophenyl)methanone
CID 4440196
4-[[2-(4-fluorobenzoyl)imino-5-methyl-1,3-thiazol-3-yl]methyl]-N,N-dimethylbenzamide
CID 51067148
methyl (2Z)-2-[2-[(4-fluorobenzoyl)amino]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 135461891

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 139237216) is methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\C(=O)c2ccccc2F)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is SZDCKRXUJYPPEY-OXRKSLHJSA-N. The full InChI is InChI=1S/C20H15FN2O4S/c1-27-17(24)11-16-19(26)23(12-13-7-3-2-4-8-13)20(28-16)22-18(25)14-9-5-6-10-15(14)21/h2-11H,12H2,1H3/b16-11-,22-20-.
What are the key properties of methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 398.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-benzyl-2-(2-fluorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139237216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).