2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C22H25ClN4O5S — CID 41346692

IUPAC2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C22H25ClN4O5S/c1-5-25(6-2)11-12-26(21(28)15-13-14(27(29)30)7-8-16(15)23)22-24-19-17(31-3)9-10-18(32-4)20(19)33-22/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyZPUWQYXWUZBSCA-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.86
Rot. Bonds10

About 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide

2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 41346692) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
PubChem CID41346692
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C22H25ClN4O5S/c1-5-25(6-2)11-12-26(21(28)15-13-14(27(29)30)7-8-16(15)23)22-24-19-17(31-3)9-10-18(32-4)20(19)33-22/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyZPUWQYXWUZBSCA-UHFFFAOYSA-N
XLogP4.86
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.86
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide
CID 41076432
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 43960353
5-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 41346658
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43961617
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41346553
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 41076398
5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43961143
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346709
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 43962637
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512003
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 41076070

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 41346692) is 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide is CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2c(OC)ccc(OC)c2s1.
What is the InChIKey of 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The InChIKey is ZPUWQYXWUZBSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-5-25(6-2)11-12-26(21(28)15-13-14(27(29)30)7-8-16(15)23)22-24-19-17(31-3)9-10-18(32-4)20(19)33-22/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide has a molecular weight of 492.99 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 41346692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).