N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide

C15H9F2N3O3S — CID 2151033

IUPACN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H9F2N3O3S/c1-19-13-11(17)6-9(16)7-12(13)24-15(19)18-14(21)8-2-4-10(5-3-8)20(22)23/h2-7H,1H3/b18-15-
InChIKeySNHUBTNFQAIBJT-SDXDJHTJSA-N
MW349.32 g/mol
LogP3.17
Rot. Bonds2

About N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide

N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (PubChem CID 2151033) has the molecular formula C15H9F2N3O3S and a molecular weight of 349.32 g/mol. Its IUPAC name is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
PubChem CID2151033
Molecular FormulaC15H9F2N3O3S
Molecular Weight349.32 g/mol
Exact Mass349.03
IUPAC NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H9F2N3O3S/c1-19-13-11(17)6-9(16)7-12(13)24-15(19)18-14(21)8-2-4-10(5-3-8)20(22)23/h2-7H,1H3/b18-15-
InChIKeySNHUBTNFQAIBJT-SDXDJHTJSA-N
XLogP3.17
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152717
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151023
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504
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)-5-nitrofuran-2-carboxamide
CID 5083433
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5087246
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3359754
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5083424
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (CID 2151033) is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.
What is the SMILES notation for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The canonical SMILES for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The InChIKey is SNHUBTNFQAIBJT-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H9F2N3O3S/c1-19-13-11(17)6-9(16)7-12(13)24-15(19)18-14(21)8-2-4-10(5-3-8)20(22)23/h2-7H,1H3/b18-15-.
What are the key properties of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide has a molecular weight of 349.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is sourced from PubChem (CID 2151033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).