5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide

C20H21ClN4O3S — CID 43962857

IUPAC5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCc1cc2nc(N(CCN(C)C)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2cc1C
InChIInChI=1S/C20H21ClN4O3S/c1-12-9-16-18(10-13(12)2)29-20(22-16)24(8-7-23(3)4)19(26)15-11-14(21)5-6-17(15)25(27)28/h5-6,9-11H,7-8H2,1-4H3
InChIKeyAHDBKZFIJWCCNT-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.68
Rot. Bonds6

About 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide

5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 43962857) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID43962857
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCc1cc2nc(N(CCN(C)C)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2cc1C
InChIInChI=1S/C20H21ClN4O3S/c1-12-9-16-18(10-13(12)2)29-20(22-16)24(8-7-23(3)4)19(26)15-11-14(21)5-6-17(15)25(27)28/h5-6,9-11H,7-8H2,1-4H3
InChIKeyAHDBKZFIJWCCNT-UHFFFAOYSA-N
XLogP4.68
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928667
5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44929841
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 43965470
2,4-dichloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44932230
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7525126
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 41346172
3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7577501
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44928725
5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18577415
5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 43966242
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7525090

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 43962857) is 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide is Cc1cc2nc(N(CCN(C)C)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2cc1C.
What is the InChIKey of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is AHDBKZFIJWCCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-12-9-16-18(10-13(12)2)29-20(22-16)24(8-7-23(3)4)19(26)15-11-14(21)5-6-17(15)25(27)28/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 432.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 43962857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).