N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C17H14N4O7S — CID 40885472

IUPACN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C17H14N4O7S/c1-19-14-12(27-2)4-5-13(28-3)15(14)29-17(19)18-16(22)9-6-10(20(23)24)8-11(7-9)21(25)26/h4-8H,1-3H3/b18-17-
InChIKeyIGHAAXZAVDEKDA-ZCXUNETKSA-N
MW418.39 g/mol
LogP2.81
Rot. Bonds5

About N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 40885472) has the molecular formula C17H14N4O7S and a molecular weight of 418.39 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID40885472
Molecular FormulaC17H14N4O7S
Molecular Weight418.39 g/mol
Exact Mass418.06
IUPAC NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C
InChIInChI=1S/C17H14N4O7S/c1-19-14-12(27-2)4-5-13(28-3)15(14)29-17(19)18-16(22)9-6-10(20(23)24)8-11(7-9)21(25)26/h4-8H,1-3H3/b18-17-
InChIKeyIGHAAXZAVDEKDA-ZCXUNETKSA-N
XLogP2.81
TPSA139.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41149096
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885349
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 78698939
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 2150976
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 2150844
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2150968
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152717
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 7590249
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)-2-fluorobenzamide
CID 2150973

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 40885472) is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is COc1ccc(OC)c2c1s/c(=N\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2C.
What is the InChIKey of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is IGHAAXZAVDEKDA-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H14N4O7S/c1-19-14-12(27-2)4-5-13(28-3)15(14)29-17(19)18-16(22)9-6-10(20(23)24)8-11(7-9)21(25)26/h4-8H,1-3H3/b18-17-.
What are the key properties of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 418.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 40885472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).