N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide

C21H17N3O5S — CID 11611563

IUPACN-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2cc(/C=C3\SC(=O)NC3=O)ccc21)NCc1ccccc1
InChIInChI=1S/C21H17N3O5S/c25-18(22-10-13-4-2-1-3-5-13)11-24-15-7-6-14(8-16(15)29-12-19(24)26)9-17-20(27)23-21(28)30-17/h1-9H,10-12H2,(H,22,25)(H,23,27,28)/b17-9-
InChIKeyFWBQPGPYLPSGNY-MFOYZWKCSA-N
MW423.45 g/mol
LogP2.05
Rot. Bonds5

About N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 11611563) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID11611563
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC NameN-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2cc(/C=C3\SC(=O)NC3=O)ccc21)NCc1ccccc1
InChIInChI=1S/C21H17N3O5S/c25-18(22-10-13-4-2-1-3-5-13)11-24-15-7-6-14(8-16(15)29-12-19(24)26)9-17-20(27)23-21(28)30-17/h1-9H,10-12H2,(H,22,25)(H,23,27,28)/b17-9-
InChIKeyFWBQPGPYLPSGNY-MFOYZWKCSA-N
XLogP2.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.05
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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Related Compounds

N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350
N-benzyl-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 2905869
(5Z)-5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10334391
(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18452385
2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 46857160
(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18452383
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87821054
N-benzyl-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 51353661
4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 9405022

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 11611563) is N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C(=O)COc2cc(/C=C3\SC(=O)NC3=O)ccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is FWBQPGPYLPSGNY-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H17N3O5S/c25-18(22-10-13-4-2-1-3-5-13)11-24-15-7-6-14(8-16(15)29-12-19(24)26)9-17-20(27)23-21(28)30-17/h1-9H,10-12H2,(H,22,25)(H,23,27,28)/b17-9-.
What are the key properties of N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 423.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 11611563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).