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

C15H10FN3O3S — CID 4183334

IUPACN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)ccc21
InChIInChI=1S/C15H10FN3O3S/c1-18-12-6-5-10(16)8-13(12)23-15(18)17-14(20)9-3-2-4-11(7-9)19(21)22/h2-8H,1H3/b17-15-
InChIKeyZFPXAMYDCZRTCG-ICFOKQHNSA-N
MW331.33 g/mol
LogP3.03
Rot. Bonds2

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

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 4183334) has the molecular formula C15H10FN3O3S and a molecular weight of 331.33 g/mol. Its IUPAC name is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID4183334
Molecular FormulaC15H10FN3O3S
Molecular Weight331.33 g/mol
Exact Mass331.04
IUPAC NameN-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)ccc21
InChIInChI=1S/C15H10FN3O3S/c1-18-12-6-5-10(16)8-13(12)23-15(18)17-14(20)9-3-2-4-11(7-9)19(21)22/h2-8H,1H3/b17-15-
InChIKeyZFPXAMYDCZRTCG-ICFOKQHNSA-N
XLogP3.03
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.03
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-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7153916
3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 40699984
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
3,5-dichloro-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4641541
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4137122
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4564147
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3487574
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 16850698

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 4183334) is N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is ZFPXAMYDCZRTCG-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H10FN3O3S/c1-18-12-6-5-10(16)8-13(12)23-15(18)17-14(20)9-3-2-4-11(7-9)19(21)22/h2-8H,1H3/b17-15-.
What are the key properties of N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 331.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 4183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).