[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

C14H9N3O6S — CID 2350758

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H9N3O6S/c18-11(16-14-15-8-3-1-2-4-10(8)24-14)7-22-13(19)9-5-6-12(23-9)17(20)21/h1-6H,7H2,(H,15,16,18)
InChIKeyYMPQFKRHAIWZFT-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.59
Rot. Bonds5

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2350758) has the molecular formula C14H9N3O6S and a molecular weight of 347.31 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2350758
Molecular FormulaC14H9N3O6S
Molecular Weight347.31 g/mol
Exact Mass347.02
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H9N3O6S/c18-11(16-14-15-8-3-1-2-4-10(8)24-14)7-22-13(19)9-5-6-12(23-9)17(20)21/h1-6H,7H2,(H,15,16,18)
InChIKeyYMPQFKRHAIWZFT-UHFFFAOYSA-N
XLogP2.59
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.59
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

N-(6-Ethoxy-2-benzothiazolyl)-2-furancarboxamide
CID 739343
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylfuran-2-carboxamide
CID 844341
N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 670717
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 952238
N-(6-acetamido-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 958627
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 3157809
N-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 618279
N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 952237
N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)-2-furancarboxamide
CID 2445991
N-(4-chloro-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 958637
2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl 5-bromo-2-furoate
CID 1136482

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2350758) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is YMPQFKRHAIWZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6S/c18-11(16-14-15-8-3-1-2-4-10(8)24-14)7-22-13(19)9-5-6-12(23-9)17(20)21/h1-6H,7H2,(H,15,16,18).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 347.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2350758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).