ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C15H16N2O5S — CID 9353984

IUPACethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-3-22-15(19)8-14-16(13(18)9-23-14)10(2)11-5-4-6-12(7-11)17(20)21/h4-8,10H,3,9H2,1-2H3/b14-8-/t10-/m1/s1
InChIKeyBTZRPBZMFSHZAG-DOQDJBIESA-N
MW336.37 g/mol
LogP2.64
Rot. Bonds5

About ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 9353984) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID9353984
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Nameethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\SCC(=O)N1[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O5S/c1-3-22-15(19)8-14-16(13(18)9-23-14)10(2)11-5-4-6-12(7-11)17(20)21/h4-8,10H,3,9H2,1-2H3/b14-8-/t10-/m1/s1
InChIKeyBTZRPBZMFSHZAG-DOQDJBIESA-N
XLogP2.64
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one
CID 9353896
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7503828
ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 139350284
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 51565631
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2-(3-nitrophenyl)pentanamide
CID 142403572
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
4-bromo-3-methyl-1-[1-(3-nitrophenyl)ethyl]pyrazol-5-amine
CID 55070854
9-[ethoxy-(3-nitrophenyl)methyl]carbazole
CID 3773298

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 9353984) is ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1\SCC(=O)N1[C@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is BTZRPBZMFSHZAG-DOQDJBIESA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-3-22-15(19)8-14-16(13(18)9-23-14)10(2)11-5-4-6-12(7-11)17(20)21/h4-8,10H,3,9H2,1-2H3/b14-8-/t10-/m1/s1.
What are the key properties of ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 336.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 9353984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).