N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide

C22H19N3O4S — CID 16851267

IUPACN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H19N3O4S/c1-2-29-12-11-24-19-14-18(25(27)28)9-10-20(19)30-22(24)23-21(26)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13-14H,2,11-12H2,1H3/b23-22-
InChIKeyXTJUDEZONNQZOV-FCQUAONHSA-N
MW421.48 g/mol
LogP4.54
Rot. Bonds6

About N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide (PubChem CID 16851267) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
PubChem CID16851267
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H19N3O4S/c1-2-29-12-11-24-19-14-18(25(27)28)9-10-20(19)30-22(24)23-21(26)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13-14H,2,11-12H2,1H3/b23-22-
InChIKeyXTJUDEZONNQZOV-FCQUAONHSA-N
XLogP4.54
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide 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-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
CID 16851308
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 16851337
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 16851262
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 16851302
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 16851080
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide (CID 16851267) is N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide?
The InChIKey is XTJUDEZONNQZOV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-2-29-12-11-24-19-14-18(25(27)28)9-10-20(19)30-22(24)23-21(26)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13-14H,2,11-12H2,1H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide?
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide is sourced from PubChem (CID 16851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).