N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C13H11N5O5S — CID 39069829

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1nnc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C13H11N5O5S/c1-7-15-16-13(24-7)14-11(19)5-17-6-12(20)23-10-4-8(18(21)22)2-3-9(10)17/h2-4H,5-6H2,1H3,(H,14,16,19)
InChIKeyPFUQLRVSHRAGGX-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.12
Rot. Bonds4

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39069829) has the molecular formula C13H11N5O5S and a molecular weight of 349.33 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39069829
Molecular FormulaC13H11N5O5S
Molecular Weight349.33 g/mol
Exact Mass349.05
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1nnc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C13H11N5O5S/c1-7-15-16-13(24-7)14-11(19)5-17-6-12(20)23-10-4-8(18(21)22)2-3-9(10)17/h2-4H,5-6H2,1H3,(H,14,16,19)
InChIKeyPFUQLRVSHRAGGX-UHFFFAOYSA-N
XLogP1.12
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060642
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589
N-(4-methoxy-3-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060401

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39069829) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is Cc1nnc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is PFUQLRVSHRAGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O5S/c1-7-15-16-13(24-7)14-11(19)5-17-6-12(20)23-10-4-8(18(21)22)2-3-9(10)17/h2-4H,5-6H2,1H3,(H,14,16,19).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 349.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39069829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).