2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C20H21ClN4O3S — CID 41344539

IUPAC2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc2c1
InChIInChI=1S/C20H21ClN4O3S/c1-12-9-13(2)18-17(10-12)22-20(29-18)24(8-7-23(3)4)19(26)15-11-14(25(27)28)5-6-16(15)21/h5-6,9-11H,7-8H2,1-4H3
InChIKeyTZMZVCQNLUJKGQ-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.68
Rot. Bonds6

About 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 41344539) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
PubChem CID41344539
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc2c1
InChIInChI=1S/C20H21ClN4O3S/c1-12-9-13(2)18-17(10-12)22-20(29-18)24(8-7-23(3)4)19(26)15-11-14(25(27)28)5-6-16(15)21/h5-6,9-11H,7-8H2,1-4H3
InChIKeyTZMZVCQNLUJKGQ-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

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41344541
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344486
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 43965470
2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride
CID 44929629
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7512791
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931140
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44927005
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41348414
5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808478
4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924592
2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 44930562
2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510934

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 41344539) is 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)nc2c1.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The InChIKey is TZMZVCQNLUJKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-12-9-13(2)18-17(10-12)22-20(29-18)24(8-7-23(3)4)19(26)15-11-14(25(27)28)5-6-16(15)21/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-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 2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 41344539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).