2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide

C13H13N3O4S — CID 59802642

IUPAC2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)C3CSC(=O)N3)cc2N1
InChIInChI=1S/C13H13N3O4S/c17-11-5-20-10-2-1-7(3-8(10)15-11)4-14-12(18)9-6-21-13(19)16-9/h1-3,9H,4-6H2,(H,14,18)(H,15,17)(H,16,19)
InChIKeyXYNKJAVLVDOYOY-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.46
Rot. Bonds3

About 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide

2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 59802642) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID59802642
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)C3CSC(=O)N3)cc2N1
InChIInChI=1S/C13H13N3O4S/c17-11-5-20-10-2-1-7(3-8(10)15-11)4-14-12(18)9-6-21-13(19)16-9/h1-3,9H,4-6H2,(H,14,18)(H,15,17)(H,16,19)
InChIKeyXYNKJAVLVDOYOY-UHFFFAOYSA-N
XLogP0.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
CID 110738387
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
3-(4-fluorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738439
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
N-[(3-methylphenyl)methyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770256
6-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110746339
4-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-3-carboxamide
CID 59802783
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide (CID 59802642) is 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide is O=C1COc2ccc(CNC(=O)C3CSC(=O)N3)cc2N1.
What is the InChIKey of 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is XYNKJAVLVDOYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-11-5-20-10-2-1-7(3-8(10)15-11)4-14-12(18)9-6-21-13(19)16-9/h1-3,9H,4-6H2,(H,14,18)(H,15,17)(H,16,19).
What are the key properties of 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide?
2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 307.33 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 59802642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).