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

C13H7F2N3O4S — CID 5083433

IUPACN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(F)cc(F)c21
InChIInChI=1S/C13H7F2N3O4S/c1-17-11-7(15)4-6(14)5-9(11)23-13(17)16-12(19)8-2-3-10(22-8)18(20)21/h2-5H,1H3/b16-13-
InChIKeyITGMPNAWXNBEAN-SSZFMOIBSA-N
MW339.28 g/mol
LogP2.76
Rot. Bonds2

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

N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (PubChem CID 5083433) has the molecular formula C13H7F2N3O4S and a molecular weight of 339.28 g/mol. Its IUPAC name is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
PubChem CID5083433
Molecular FormulaC13H7F2N3O4S
Molecular Weight339.28 g/mol
Exact Mass339.01
IUPAC NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(F)cc(F)c21
InChIInChI=1S/C13H7F2N3O4S/c1-17-11-7(15)4-6(14)5-9(11)23-13(17)16-12(19)8-2-3-10(22-8)18(20)21/h2-5H,1H3/b16-13-
InChIKeyITGMPNAWXNBEAN-SSZFMOIBSA-N
XLogP2.76
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 3307314
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2151033
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152717
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4102055
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151023
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885597
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5083424
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2159195
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 40885678
N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 24687249
methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153670

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (CID 5083433) is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The InChIKey is ITGMPNAWXNBEAN-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H7F2N3O4S/c1-17-11-7(15)4-6(14)5-9(11)23-13(17)16-12(19)8-2-3-10(22-8)18(20)21/h2-5H,1H3/b16-13-.
What are the key properties of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide has a molecular weight of 339.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5083433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).