4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C16H13N3O3S — CID 2991104

IUPAC4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H13N3O3S/c1-2-10-3-5-11(6-4-10)15(20)18-16-17-13-8-7-12(19(21)22)9-14(13)23-16/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyDKQVYWSFOJDXCV-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.02
Rot. Bonds4

About 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2991104) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID2991104
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H13N3O3S/c1-2-10-3-5-11(6-4-10)15(20)18-16-17-13-8-7-12(19(21)22)9-14(13)23-16/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyDKQVYWSFOJDXCV-UHFFFAOYSA-N
XLogP4.02
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid
CID 172724800
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 2991104) is 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is CCc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is DKQVYWSFOJDXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-2-10-3-5-11(6-4-10)15(20)18-16-17-13-8-7-12(19(21)22)9-14(13)23-16/h3-9H,2H2,1H3,(H,17,18,20).
What are the key properties of 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 327.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2991104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).