N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide

C14H11N5O4S — CID 118713603

IUPACN-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)NCc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N5O4S/c20-11(15-5-12-16-6-13(24-12)19(22)23)7-18-8-17-10-4-2-1-3-9(10)14(18)21/h1-4,6,8H,5,7H2,(H,15,20)
InChIKeyFIHMXECWHBVXRB-UHFFFAOYSA-N
MW345.34 g/mol
LogP1.08
Rot. Bonds5

About N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide

N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide (PubChem CID 118713603) has the molecular formula C14H11N5O4S and a molecular weight of 345.34 g/mol. Its IUPAC name is N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
PubChem CID118713603
Molecular FormulaC14H11N5O4S
Molecular Weight345.34 g/mol
Exact Mass345.05
IUPAC NameN-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)NCc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N5O4S/c20-11(15-5-12-16-6-13(24-12)19(22)23)7-18-8-17-10-4-2-1-3-9(10)14(18)21/h1-4,6,8H,5,7H2,(H,15,20)
InChIKeyFIHMXECWHBVXRB-UHFFFAOYSA-N
XLogP1.08
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide (CID 118713603) is N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2ccccc2c1=O)NCc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
The InChIKey is FIHMXECWHBVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4S/c20-11(15-5-12-16-6-13(24-12)19(22)23)7-18-8-17-10-4-2-1-3-9(10)14(18)21/h1-4,6,8H,5,7H2,(H,15,20).
What are the key properties of N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide has a molecular weight of 345.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitro-1,3-thiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 118713603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).