5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide

C21H23ClN4O4S — CID 41346172

IUPAC5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2cc(OC)ccc2s1
InChIInChI=1S/C21H23ClN4O4S/c1-4-24(5-2)10-11-25(20(27)16-12-14(22)6-8-18(16)26(28)29)21-23-17-13-15(30-3)7-9-19(17)31-21/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyCLZKVIIPLRUHHY-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.86
Rot. Bonds9

About 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide

5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 41346172) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID41346172
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2cc(OC)ccc2s1
InChIInChI=1S/C21H23ClN4O4S/c1-4-24(5-2)10-11-25(20(27)16-12-14(22)6-8-18(16)26(28)29)21-23-17-13-15(30-3)7-9-19(17)31-21/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyCLZKVIIPLRUHHY-UHFFFAOYSA-N
XLogP4.86
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 41346658
2-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511771
N-[2-(diethylamino)ethyl]-2-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511805
5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 43962857
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513
3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7577501
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926688
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961625
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43960050
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43960070

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 41346172) is 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide is CCN(CC)CCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2cc(OC)ccc2s1.
What is the InChIKey of 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is CLZKVIIPLRUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-4-24(5-2)10-11-25(20(27)16-12-14(22)6-8-18(16)26(28)29)21-23-17-13-15(30-3)7-9-19(17)31-21/h6-9,12-13H,4-5,10-11H2,1-3H3.
What are the key properties of 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 462.96 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 41346172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).