N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide

C13H9N5O4S — CID 121086709

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
SMILESO=C(COc1ncccn1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H9N5O4S/c19-11(7-22-12-14-4-1-5-15-12)17-13-16-9-3-2-8(18(20)21)6-10(9)23-13/h1-6H,7H2,(H,16,17,19)
InChIKeyJWCFLHFMRZAYKJ-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.01
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide

N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide (PubChem CID 121086709) has the molecular formula C13H9N5O4S and a molecular weight of 331.31 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
PubChem CID121086709
Molecular FormulaC13H9N5O4S
Molecular Weight331.31 g/mol
Exact Mass331.04
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
SMILESO=C(COc1ncccn1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H9N5O4S/c19-11(7-22-12-14-4-1-5-15-12)17-13-16-9-3-2-8(18(20)21)6-10(9)23-13/h1-6H,7H2,(H,16,17,19)
InChIKeyJWCFLHFMRZAYKJ-UHFFFAOYSA-N
XLogP2.01
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.01
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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Related Compounds

2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23824530
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23740962
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4843798
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 4168126
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide (CID 121086709) is N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide is O=C(COc1ncccn1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide?
The InChIKey is JWCFLHFMRZAYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O4S/c19-11(7-22-12-14-4-1-5-15-12)17-13-16-9-3-2-8(18(20)21)6-10(9)23-13/h1-6H,7H2,(H,16,17,19).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide has a molecular weight of 331.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide is sourced from PubChem (CID 121086709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).