N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide

C16H13F2N3O5S — CID 3307314

IUPACN-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H13F2N3O5S/c1-2-25-6-5-20-14-10(18)7-9(17)8-12(14)27-16(20)19-15(22)11-3-4-13(26-11)21(23)24/h3-4,7-8H,2,5-6H2,1H3/b19-16-
InChIKeyUXNMPLMQUHZTFD-MNDPQUGUSA-N
MW397.36 g/mol
LogP3.26
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide (PubChem CID 3307314) has the molecular formula C16H13F2N3O5S and a molecular weight of 397.36 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
PubChem CID3307314
Molecular FormulaC16H13F2N3O5S
Molecular Weight397.36 g/mol
Exact Mass397.05
IUPAC NameN-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H13F2N3O5S/c1-2-25-6-5-20-14-10(18)7-9(17)8-12(14)27-16(20)19-15(22)11-3-4-13(26-11)21(23)24/h3-4,7-8H,2,5-6H2,1H3/b19-16-
InChIKeyUXNMPLMQUHZTFD-MNDPQUGUSA-N
XLogP3.26
TPSA99.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 41202706
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 5083433
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 7153270
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4525700
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 4594721
2-(4-chlorophenyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 16912309
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4673508
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525090
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 5141715
4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3432500
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3552836

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide (CID 3307314) is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
The InChIKey is UXNMPLMQUHZTFD-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H13F2N3O5S/c1-2-25-6-5-20-14-10(18)7-9(17)8-12(14)27-16(20)19-15(22)11-3-4-13(26-11)21(23)24/h3-4,7-8H,2,5-6H2,1H3/b19-16-.
What are the key properties of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide?
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3307314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).