N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide

C15H10N4O5S — CID 3636961

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H10N4O5S/c20-14(7-9-1-3-10(4-2-9)18(21)22)17-15-16-12-6-5-11(19(23)24)8-13(12)25-15/h1-6,8H,7H2,(H,16,17,20)
InChIKeyQQKHIFXIVZMKCH-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.29
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide (PubChem CID 3636961) has the molecular formula C15H10N4O5S and a molecular weight of 358.34 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
PubChem CID3636961
Molecular FormulaC15H10N4O5S
Molecular Weight358.34 g/mol
Exact Mass358.04
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H10N4O5S/c20-14(7-9-1-3-10(4-2-9)18(21)22)17-15-16-12-6-5-11(19(23)24)8-13(12)25-15/h1-6,8H,7H2,(H,16,17,20)
InChIKeyQQKHIFXIVZMKCH-UHFFFAOYSA-N
XLogP3.29
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide (CID 3636961) is N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The InChIKey is QQKHIFXIVZMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5S/c20-14(7-9-1-3-10(4-2-9)18(21)22)17-15-16-12-6-5-11(19(23)24)8-13(12)25-15/h1-6,8H,7H2,(H,16,17,20).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide has a molecular weight of 358.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3636961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).