[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate

C14H9N3O6S — CID 2554820

IUPAC[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H9N3O6S/c18-12(7-23-13(19)10-2-1-5-22-10)16-14-15-9-4-3-8(17(20)21)6-11(9)24-14/h1-6H,7H2,(H,15,16,18)
InChIKeySKZKFRJXPKHEQL-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.59
Rot. Bonds5

About [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate (PubChem CID 2554820) has the molecular formula C14H9N3O6S and a molecular weight of 347.31 g/mol. Its IUPAC name is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
PubChem CID2554820
Molecular FormulaC14H9N3O6S
Molecular Weight347.31 g/mol
Exact Mass347.02
IUPAC Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H9N3O6S/c18-12(7-23-13(19)10-2-1-5-22-10)16-14-15-9-4-3-8(17(20)21)6-11(9)24-14/h1-6H,7H2,(H,15,16,18)
InChIKeySKZKFRJXPKHEQL-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-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-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)furan-2-carboxamide
CID 4646592
2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl 5-bromo-2-furoate
CID 1136482
Furan-2-carboxylic acid benzothiazol-2-ylcarbamoylmethyl ester
CID 649275
Furan-2-carboxylic acid (6-methyl-benzothiazol-2-ylcarbamoyl)-methyl ester
CID 652532
N-{[(6-fluoro-1,3-benzothiazol-2-yl)amino]carbonothioyl}-2-furamide
CID 953520

Frequently Asked Questions

What is the IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate (CID 2554820) is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate is O=C(COC(=O)c1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is SKZKFRJXPKHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6S/c18-12(7-23-13(19)10-2-1-5-22-10)16-14-15-9-4-3-8(17(20)21)6-11(9)24-14/h1-6H,7H2,(H,15,16,18).
What are the key properties of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate?
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-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-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 2554820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).