2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide

C21H21ClN4O5S — CID 41345852

IUPAC2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H21ClN4O5S/c1-3-24(4-2)7-8-25(20(27)14-9-13(26(28)29)5-6-15(14)22)21-23-16-10-17-18(31-12-30-17)11-19(16)32-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3
InChIKeyLOUSIYOCYRZILZ-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.58
Rot. Bonds8

About 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide

2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide (PubChem CID 41345852) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide
PubChem CID41345852
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H21ClN4O5S/c1-3-24(4-2)7-8-25(20(27)14-9-13(26(28)29)5-6-15(14)22)21-23-16-10-17-18(31-12-30-17)11-19(16)32-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3
InChIKeyLOUSIYOCYRZILZ-UHFFFAOYSA-N
XLogP4.58
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.58
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'}

Analyze 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
CID 44926410
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757595
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41346692
2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide
CID 41076432
4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926328
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzamide
CID 41345765
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 43965470
2-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 7510511
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide
CID 43959896
3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41345761

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide (CID 41345852) is 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide is CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide?
The InChIKey is LOUSIYOCYRZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-3-24(4-2)7-8-25(20(27)14-9-13(26(28)29)5-6-15(14)22)21-23-16-10-17-18(31-12-30-17)11-19(16)32-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3.
What are the key properties of 2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide?
2-chloro-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide has a molecular weight of 476.94 g/mol, XLogP of 4.58, 8 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-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitrobenzamide is sourced from PubChem (CID 41345852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).