4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide

C16H12ClN3O4S — CID 19214358

IUPAC4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H12ClN3O4S/c1-2-24-12-4-3-5-13-14(12)18-16(25-13)19-15(21)9-6-7-10(17)11(8-9)20(22)23/h3-8H,2H2,1H3,(H,18,19,21)
InChIKeyKSIDRJKSOVUDQH-UHFFFAOYSA-N
MW377.81 g/mol
LogP4.51
Rot. Bonds5

About 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide

4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide (PubChem CID 19214358) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
PubChem CID19214358
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C16H12ClN3O4S/c1-2-24-12-4-3-5-13-14(12)18-16(25-13)19-15(21)9-6-7-10(17)11(8-9)20(22)23/h3-8H,2H2,1H3,(H,18,19,21)
InChIKeyKSIDRJKSOVUDQH-UHFFFAOYSA-N
XLogP4.51
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
2-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 5185443
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 53269035
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 19234250
4-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168127
2-(2-chlorophenoxy)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 19214384
N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 958996
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 3344551

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide (CID 19214358) is 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide is CCOc1cccc2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc12.
What is the InChIKey of 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The InChIKey is KSIDRJKSOVUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c1-2-24-12-4-3-5-13-14(12)18-16(25-13)19-15(21)9-6-7-10(17)11(8-9)20(22)23/h3-8H,2H2,1H3,(H,18,19,21).
What are the key properties of 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide has a molecular weight of 377.81 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 19214358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).