[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate

C14H6F3N3O6S — CID 2646308

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H6F3N3O6S/c15-5-3-7-12(11(17)10(5)16)19-14(27-7)18-8(21)4-25-13(22)6-1-2-9(26-6)20(23)24/h1-3H,4H2,(H,18,19,21)
InChIKeyRSEGCYVIKYXVLP-UHFFFAOYSA-N
MW401.28 g/mol
LogP3.01
Rot. Bonds5

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2646308) has the molecular formula C14H6F3N3O6S and a molecular weight of 401.28 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
PubChem CID2646308
Molecular FormulaC14H6F3N3O6S
Molecular Weight401.28 g/mol
Exact Mass400.99
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H6F3N3O6S/c15-5-3-7-12(11(17)10(5)16)19-14(27-7)18-8(21)4-25-13(22)6-1-2-9(26-6)20(23)24/h1-3H,4H2,(H,18,19,21)
InChIKeyRSEGCYVIKYXVLP-UHFFFAOYSA-N
XLogP3.01
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-hydroxybenzoate
CID 7798207
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4280625
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763397
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454791
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
CID 23908095
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-phenylbenzoate
CID 23761304
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate
CID 2391274
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate
CID 8606062
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4275686
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-(3-chloroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2619970

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate (CID 2646308) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is RSEGCYVIKYXVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3N3O6S/c15-5-3-7-12(11(17)10(5)16)19-14(27-7)18-8(21)4-25-13(22)6-1-2-9(26-6)20(23)24/h1-3H,4H2,(H,18,19,21).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2646308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).