N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

C14H10N4O5S — CID 3157809

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C14H10N4O5S/c1-7(19)15-8-2-3-9-11(6-8)24-14(16-9)17-13(20)10-4-5-12(23-10)18(21)22/h2-6H,1H3,(H,15,19)(H,16,17,20)
InChIKeyXHRQWZDFHJPZSQ-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.01
Rot. Bonds4

About N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 3157809) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID3157809
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C14H10N4O5S/c1-7(19)15-8-2-3-9-11(6-8)24-14(16-9)17-13(20)10-4-5-12(23-10)18(21)22/h2-6H,1H3,(H,15,19)(H,16,17,20)
InChIKeyXHRQWZDFHJPZSQ-UHFFFAOYSA-N
XLogP3.01
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
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 N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 3157809) is N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is CC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is XHRQWZDFHJPZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c1-7(19)15-8-2-3-9-11(6-8)24-14(16-9)17-13(20)10-4-5-12(23-10)18(21)22/h2-6H,1H3,(H,15,19)(H,16,17,20).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 346.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3157809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).