ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate

C21H21N3O4S — CID 139690516

IUPACethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(N(CC(=O)OCC)C(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C21H21N3O4S/c1-2-28-18(25)13-24(20(27)15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-17-19(26)23-21(22)29-17/h3-11,17H,2,12-13H2,1H3,(H2,22,23,26)
InChIKeyZIGMTLHUBIHUBI-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.61
Rot. Bonds7

About ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate

ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate (PubChem CID 139690516) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate
PubChem CID139690516
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate
SMILES[H]/N=C1\NC(=O)C(Cc2ccc(N(CC(=O)OCC)C(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C21H21N3O4S/c1-2-28-18(25)13-24(20(27)15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-17-19(26)23-21(22)29-17/h3-11,17H,2,12-13H2,1H3,(H2,22,23,26)
InChIKeyZIGMTLHUBIHUBI-UHFFFAOYSA-N
XLogP2.61
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate?
The IUPAC name of ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate (CID 139690516) is ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate is [H]/N=C1\NC(=O)C(Cc2ccc(N(CC(=O)OCC)C(=O)c3ccccc3)cc2)S1.
What is the InChIKey of ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate?
The InChIKey is ZIGMTLHUBIHUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-28-18(25)13-24(20(27)15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-17-19(26)23-21(22)29-17/h3-11,17H,2,12-13H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate?
ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate has a molecular weight of 411.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-benzoyl-4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]anilino]acetate is sourced from PubChem (CID 139690516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).