tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C17H18N2O5S — CID 11610219

IUPACtert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(/C=C3\SC(=O)NC3=O)ccc21
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)24-16(22)19-6-7-23-12-8-10(4-5-11(12)19)9-13-14(20)18-15(21)25-13/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,21)/b13-9-
InChIKeyVAGAWBUHERSEHW-LCYFTJDESA-N
MW362.41 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 11610219) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID11610219
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Nametert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cc(/C=C3\SC(=O)NC3=O)ccc21
InChIInChI=1S/C17H18N2O5S/c1-17(2,3)24-16(22)19-6-7-23-12-8-10(4-5-11(12)19)9-13-14(20)18-15(21)25-13/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,21)/b13-9-
InChIKeyVAGAWBUHERSEHW-LCYFTJDESA-N
XLogP3.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 11610219) is tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2cc(/C=C3\SC(=O)NC3=O)ccc21.
What is the InChIKey of tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is VAGAWBUHERSEHW-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(2,3)24-16(22)19-6-7-23-12-8-10(4-5-11(12)19)9-13-14(20)18-15(21)25-13/h4-5,8-9H,6-7H2,1-3H3,(H,18,20,21)/b13-9-.
What are the key properties of tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 11610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).