N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide

C17H16N4O6S2 — CID 4694627

IUPACN-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H16N4O6S2/c1-27-8-7-20-14-6-5-13(29(18,25)26)10-15(14)28-17(20)19-16(22)11-3-2-4-12(9-11)21(23)24/h2-6,9-10H,7-8H2,1H3,(H2,18,25,26)/b19-17-
InChIKeyBNMFFGSADLQHHZ-ZPHPHTNESA-N
MW436.47 g/mol
LogP1.65
Rot. Bonds6

About N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide (PubChem CID 4694627) has the molecular formula C17H16N4O6S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
PubChem CID4694627
Molecular FormulaC17H16N4O6S2
Molecular Weight436.47 g/mol
Exact Mass436.05
IUPAC NameN-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H16N4O6S2/c1-27-8-7-20-14-6-5-13(29(18,25)26)10-15(14)28-17(20)19-16(22)11-3-2-4-12(9-11)21(23)24/h2-6,9-10H,7-8H2,1H3,(H2,18,25,26)/b19-17-
InChIKeyBNMFFGSADLQHHZ-ZPHPHTNESA-N
XLogP1.65
TPSA146.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
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)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide 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

3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4050285
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3467372
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3586482
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3663511
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 16851080
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide (CID 4694627) is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide is COCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
The InChIKey is BNMFFGSADLQHHZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H16N4O6S2/c1-27-8-7-20-14-6-5-13(29(18,25)26)10-15(14)28-17(20)19-16(22)11-3-2-4-12(9-11)21(23)24/h2-6,9-10H,7-8H2,1H3,(H2,18,25,26)/b19-17-.
What are the key properties of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide has a molecular weight of 436.47 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide is sourced from PubChem (CID 4694627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).