tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate

C21H27N3O5S — CID 55561288

IUPACtert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(/C=C2/SC(=O)N(CCNC(=O)C(C)NC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C21H27N3O5S/c1-13-6-8-15(9-7-13)12-16-18(26)24(20(28)30-16)11-10-22-17(25)14(2)23-19(27)29-21(3,4)5/h6-9,12,14H,10-11H2,1-5H3,(H,22,25)(H,23,27)/b16-12+
InChIKeyDGNODLAGBWVJDU-FOWTUZBSSA-N
MW433.53 g/mol
LogP3.06
Rot. Bonds6

About tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 55561288) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID55561288
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nametert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(/C=C2/SC(=O)N(CCNC(=O)C(C)NC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C21H27N3O5S/c1-13-6-8-15(9-7-13)12-16-18(26)24(20(28)30-16)11-10-22-17(25)14(2)23-19(27)29-21(3,4)5/h6-9,12,14H,10-11H2,1-5H3,(H,22,25)(H,23,27)/b16-12+
InChIKeyDGNODLAGBWVJDU-FOWTUZBSSA-N
XLogP3.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate (CID 55561288) is tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate is Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)C(C)NC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DGNODLAGBWVJDU-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-13-6-8-15(9-7-13)12-16-18(26)24(20(28)30-16)11-10-22-17(25)14(2)23-19(27)29-21(3,4)5/h6-9,12,14H,10-11H2,1-5H3,(H,22,25)(H,23,27)/b16-12+.
What are the key properties of tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 433.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 55561288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).