2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide

C13H14N4O4S — CID 1240594

IUPAC2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H14N4O4S/c18-12(8-16-3-5-21-6-4-16)15-13-14-10-7-9(17(19)20)1-2-11(10)22-13/h1-2,7H,3-6,8H2,(H,14,15,18)
InChIKeyBMVJTVGRVOEJIS-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.48
Rot. Bonds4

About 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide

2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1240594) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID1240594
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H14N4O4S/c18-12(8-16-3-5-21-6-4-16)15-13-14-10-7-9(17(19)20)1-2-11(10)22-13/h1-2,7H,3-6,8H2,(H,14,15,18)
InChIKeyBMVJTVGRVOEJIS-UHFFFAOYSA-N
XLogP1.48
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (CID 1240594) is 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1CCOCC1)Nc1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BMVJTVGRVOEJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c18-12(8-16-3-5-21-6-4-16)15-13-14-10-7-9(17(19)20)1-2-11(10)22-13/h1-2,7H,3-6,8H2,(H,14,15,18).
What are the key properties of 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 322.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1240594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).