2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide

C22H23ClN4O4S — CID 29138797

IUPAC2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
SMILESCc1cc2nc(N(CCN3CCOCC3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2cc1C
InChIInChI=1S/C22H23ClN4O4S/c1-14-11-19-20(12-15(14)2)32-22(24-19)26(6-5-25-7-9-31-10-8-25)21(28)17-13-16(27(29)30)3-4-18(17)23/h3-4,11-13H,5-10H2,1-2H3
InChIKeyYLTNKTUFBVVBJF-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.45
Rot. Bonds6

About 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide

2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide (PubChem CID 29138797) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
PubChem CID29138797
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
SMILESCc1cc2nc(N(CCN3CCOCC3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2cc1C
InChIInChI=1S/C22H23ClN4O4S/c1-14-11-19-20(12-15(14)2)32-22(24-19)26(6-5-25-7-9-31-10-8-25)21(28)17-13-16(27(29)30)3-4-18(17)23/h3-4,11-13H,5-10H2,1-2H3
InChIKeyYLTNKTUFBVVBJF-UHFFFAOYSA-N
XLogP4.45
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.45
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

2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 43965470
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29069865
2,5-dichloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933425
methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997863
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073781
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29071916
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138825
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 29138774
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073730
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 25319690
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
CID 44929403
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide (CID 29138797) is 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide is Cc1cc2nc(N(CCN3CCOCC3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2cc1C.
What is the InChIKey of 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
The InChIKey is YLTNKTUFBVVBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-14-11-19-20(12-15(14)2)32-22(24-19)26(6-5-25-7-9-31-10-8-25)21(28)17-13-16(27(29)30)3-4-18(17)23/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide?
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide has a molecular weight of 474.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide is sourced from PubChem (CID 29138797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).