ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C19H18F2N2O5S — CID 4838310

IUPACethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N1CC1
InChIInChI=1S/C19H18F2N2O5S/c1-2-27-17(25)10-16-23(11-15(24)22-7-8-22)18(26)14(29-16)9-12-3-5-13(6-4-12)28-19(20)21/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyUYLYAIVHMAHOGF-UHFFFAOYSA-N
MW424.43 g/mol
LogP0.53
Rot. Bonds7

About ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 4838310) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID4838310
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Nameethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N1CC1
InChIInChI=1S/C19H18F2N2O5S/c1-2-27-17(25)10-16-23(11-15(24)22-7-8-22)18(26)14(29-16)9-12-3-5-13(6-4-12)28-19(20)21/h3-6,9-10,19H,2,7-8,11H2,1H3
InChIKeyUYLYAIVHMAHOGF-UHFFFAOYSA-N
XLogP0.53
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6383708
ethyl (2Z)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7973447
ethyl (2Z)-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6223818
ethyl (2Z)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6389517
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2461430
ethyl (2E)-2-[(5Z)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetate
CID 2530675
ethyl 2-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 4875547
ethyl (2E)-2-[(5Z)-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 2091370
ethyl (2Z)-2-[(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2530628
ethyl (2Z)-2-[(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 24582981
ethyl (2Z)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 2530329
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2449468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 4838310) is ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N1CC1.
What is the InChIKey of ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is UYLYAIVHMAHOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c1-2-27-17(25)10-16-23(11-15(24)22-7-8-22)18(26)14(29-16)9-12-3-5-13(6-4-12)28-19(20)21/h3-6,9-10,19H,2,7-8,11H2,1H3.
What are the key properties of ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 424.43 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 4838310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).