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

C15H8F2N4O5S — CID 7152717

IUPACN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H8F2N4O5S/c1-19-13-11(17)4-8(16)5-12(13)27-15(19)18-14(22)7-2-9(20(23)24)6-10(3-7)21(25)26/h2-6H,1H3/b18-15-
InChIKeyITYRJMPYVGGCCB-SDXDJHTJSA-N
MW394.32 g/mol
LogP3.08
Rot. Bonds3

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

N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 7152717) has the molecular formula C15H8F2N4O5S and a molecular weight of 394.32 g/mol. Its IUPAC name is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID7152717
Molecular FormulaC15H8F2N4O5S
Molecular Weight394.32 g/mol
Exact Mass394.02
IUPAC NameN-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H8F2N4O5S/c1-19-13-11(17)4-8(16)5-12(13)27-15(19)18-14(22)7-2-9(20(23)24)6-10(3-7)21(25)26/h2-6H,1H3/b18-15-
InChIKeyITYRJMPYVGGCCB-SDXDJHTJSA-N
XLogP3.08
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.08
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

N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2151033
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665
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)-5-nitrofuran-2-carboxamide
CID 5083433
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885597
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 4058561
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
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
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 7152717) is N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is ITYRJMPYVGGCCB-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H8F2N4O5S/c1-19-13-11(17)4-8(16)5-12(13)27-15(19)18-14(22)7-2-9(20(23)24)6-10(3-7)21(25)26/h2-6H,1H3/b18-15-.
What are the key properties of N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 394.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 7152717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).