N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide

C18H16N4O6S — CID 41202167

IUPACN-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(C)c21
InChIInChI=1S/C18H16N4O6S/c1-11-4-3-5-15-16(11)20(6-7-28-2)18(29-15)19-17(23)12-8-13(21(24)25)10-14(9-12)22(26)27/h3-5,8-10H,6-7H2,1-2H3/b19-18-
InChIKeySWPXOEJTROJWIG-HNENSFHCSA-N
MW416.42 g/mol
LogP3.22
Rot. Bonds6

About N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide

N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide (PubChem CID 41202167) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
PubChem CID41202167
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC NameN-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(C)c21
InChIInChI=1S/C18H16N4O6S/c1-11-4-3-5-15-16(11)20(6-7-28-2)18(29-15)19-17(23)12-8-13(21(24)25)10-14(9-12)22(26)27/h3-5,8-10H,6-7H2,1-2H3/b19-18-
InChIKeySWPXOEJTROJWIG-HNENSFHCSA-N
XLogP3.22
TPSA129.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 4058561
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888410
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
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-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 7152719
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4051428
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 4694627

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide (CID 41202167) is N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide is COCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cccc(C)c21.
What is the InChIKey of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
The InChIKey is SWPXOEJTROJWIG-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-11-4-3-5-15-16(11)20(6-7-28-2)18(29-15)19-17(23)12-8-13(21(24)25)10-14(9-12)22(26)27/h3-5,8-10H,6-7H2,1-2H3/b19-18-.
What are the key properties of N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide has a molecular weight of 416.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide is sourced from PubChem (CID 41202167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).