2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C14H13ClN4O3S — CID 39069724

IUPAC2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)s1
InChIInChI=1S/C14H13ClN4O3S/c1-2-12-17-18-14(23-12)16-11(20)6-19-7-13(21)22-10-4-3-8(15)5-9(10)19/h3-5H,2,6-7H2,1H3,(H,16,18,20)
InChIKeyZYEGAFIHXMKRLA-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.12
Rot. Bonds4

About 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 39069724) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID39069724
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)s1
InChIInChI=1S/C14H13ClN4O3S/c1-2-12-17-18-14(23-12)16-11(20)6-19-7-13(21)22-10-4-3-8(15)5-9(10)19/h3-5H,2,6-7H2,1H3,(H,16,18,20)
InChIKeyZYEGAFIHXMKRLA-UHFFFAOYSA-N
XLogP2.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069615
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
CID 39068952
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 39067359
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059626
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 39067406
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 39059719
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]acetamide
CID 39059704
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31109847

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 39069724) is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)s1.
What is the InChIKey of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZYEGAFIHXMKRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O3S/c1-2-12-17-18-14(23-12)16-11(20)6-19-7-13(21)22-10-4-3-8(15)5-9(10)19/h3-5H,2,6-7H2,1H3,(H,16,18,20).
What are the key properties of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 352.80 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 39069724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).