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

C12H10N2O3S — CID 137346821

IUPACmethyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(C(=O)OC)cc2)S1
InChIInChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6-
InChIKeyRVPDAFREEZSBDU-TWGQIWQCSA-N
MW262.29 g/mol
LogP1.61
Rot. Bonds2

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

methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 137346821) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID137346821
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Namemethyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc(C(=O)OC)cc2)S1
InChIInChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6-
InChIKeyRVPDAFREEZSBDU-TWGQIWQCSA-N
XLogP1.61
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 137346821) is methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is [H]/N=C1\NC(=O)/C(=C/c2ccc(C(=O)OC)cc2)S1.
What is the InChIKey of methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is RVPDAFREEZSBDU-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6-.
What are the key properties of methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?
methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 262.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 137346821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).