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

C15H10FN3O3S — CID 2151131

IUPACN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(F)c21
InChIInChI=1S/C15H10FN3O3S/c1-18-13-10(16)6-4-8-12(13)23-15(18)17-14(20)9-5-2-3-7-11(9)19(21)22/h2-8H,1H3/b17-15-
InChIKeyZGYYAMRPNAHPIZ-ICFOKQHNSA-N
MW331.33 g/mol
LogP3.03
Rot. Bonds2

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

N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 2151131) has the molecular formula C15H10FN3O3S and a molecular weight of 331.33 g/mol. Its IUPAC name is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID2151131
Molecular FormulaC15H10FN3O3S
Molecular Weight331.33 g/mol
Exact Mass331.04
IUPAC NameN-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(F)c21
InChIInChI=1S/C15H10FN3O3S/c1-18-13-10(16)6-4-8-12(13)23-15(18)17-14(20)9-5-2-3-7-11(9)19(21)22/h2-8H,1H3/b17-15-
InChIKeyZGYYAMRPNAHPIZ-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-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4062413
2-fluoro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151133
2-chloro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151031
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41235704
5-chloro-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4654105
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 40885648
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 5090047
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 2151051
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 5185543
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2150968

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 2151131) is N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cccc(F)c21.
What is the InChIKey of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is ZGYYAMRPNAHPIZ-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H10FN3O3S/c1-18-13-10(16)6-4-8-12(13)23-15(18)17-14(20)9-5-2-3-7-11(9)19(21)22/h2-8H,1H3/b17-15-.
What are the key properties of N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-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-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 2151131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).