2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C20H21ClN4O4S — CID 41343805

IUPAC2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc12
InChIInChI=1S/C20H21ClN4O4S/c1-4-29-16-6-5-7-17-18(16)22-20(30-17)24(11-10-23(2)3)19(26)14-12-13(25(27)28)8-9-15(14)21/h5-9,12H,4,10-11H2,1-3H3
InChIKeyGBNGNJIFYYRNGB-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.47
Rot. Bonds8

About 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide

2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 41343805) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
PubChem CID41343805
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc12
InChIInChI=1S/C20H21ClN4O4S/c1-4-29-16-6-5-7-17-18(16)22-20(30-17)24(11-10-23(2)3)19(26)14-12-13(25(27)28)8-9-15(14)21/h5-9,12H,4,10-11H2,1-3H3
InChIKeyGBNGNJIFYYRNGB-UHFFFAOYSA-N
XLogP4.47
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.47
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-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 44930562
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343770
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 7508013
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 7508018
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
CID 53351275
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507970
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide;hydrochloride
CID 44930384
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44923763

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 41343805) is 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide is CCOc1cccc2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc12.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The InChIKey is GBNGNJIFYYRNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-4-29-16-6-5-7-17-18(16)22-20(30-17)24(11-10-23(2)3)19(26)14-12-13(25(27)28)8-9-15(14)21/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide has a molecular weight of 448.93 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 41343805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).