N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C16H11FN4O5S — CID 7152719

IUPACN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21
InChIInChI=1S/C16H11FN4O5S/c1-2-19-14-12(17)4-3-5-13(14)27-16(19)18-15(22)9-6-10(20(23)24)8-11(7-9)21(25)26/h3-8H,2H2,1H3/b18-16-
InChIKeyBIHPPGXJLREAQB-VLGSPTGOSA-N
MW390.35 g/mol
LogP3.42
Rot. Bonds4

About N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 7152719) has the molecular formula C16H11FN4O5S and a molecular weight of 390.35 g/mol. Its IUPAC name is N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID7152719
Molecular FormulaC16H11FN4O5S
Molecular Weight390.35 g/mol
Exact Mass390.04
IUPAC NameN-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21
InChIInChI=1S/C16H11FN4O5S/c1-2-19-14-12(17)4-3-5-13(14)27-16(19)18-15(22)9-6-10(20(23)24)8-11(7-9)21(25)26/h3-8H,2H2,1H3/b18-16-
InChIKeyBIHPPGXJLREAQB-VLGSPTGOSA-N
XLogP3.42
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 5090047
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527
(Z)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40885609
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 4058561
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 41202167
2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 4186242
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 7152719) is N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(F)c21.
What is the InChIKey of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is BIHPPGXJLREAQB-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H11FN4O5S/c1-2-19-14-12(17)4-3-5-13(14)27-16(19)18-15(22)9-6-10(20(23)24)8-11(7-9)21(25)26/h3-8H,2H2,1H3/b18-16-.
What are the key properties of N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 390.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 7152719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).