N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride

C22H26ClN4O4S- — CID 53351275

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc([N+](=O)[O-])c3)nc12.[Cl-]
InChIInChI=1S/C22H26N4O4S.ClH/c1-4-24(5-2)13-14-25(21(27)16-9-7-10-17(15-16)26(28)29)22-23-20-18(30-6-3)11-8-12-19(20)31-22;/h7-12,15H,4-6,13-14H2,1-3H3;1H/p-1
InChIKeyVFHGPZRCCDMLEX-UHFFFAOYSA-M
MW477.99 g/mol
LogP1.60
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride (PubChem CID 53351275) has the molecular formula C22H26ClN4O4S- and a molecular weight of 477.99 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
PubChem CID53351275
Molecular FormulaC22H26ClN4O4S-
Molecular Weight477.99 g/mol
Exact Mass477.14
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc([N+](=O)[O-])c3)nc12.[Cl-]
InChIInChI=1S/C22H26N4O4S.ClH/c1-4-24(5-2)13-14-25(21(27)16-9-7-10-17(15-16)26(28)29)22-23-20-18(30-6-3)11-8-12-19(20)31-22;/h7-12,15H,4-6,13-14H2,1-3H3;1H/p-1
InChIKeyVFHGPZRCCDMLEX-UHFFFAOYSA-M
XLogP1.60
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 51.60
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

N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44925767
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43959764
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44926734
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959733
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide;hydrochloride
CID 16798965
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055475
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41343805
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959736

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride (CID 53351275) is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc([N+](=O)[O-])c3)nc12.[Cl-].
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride?
The InChIKey is VFHGPZRCCDMLEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N4O4S.ClH/c1-4-24(5-2)13-14-25(21(27)16-9-7-10-17(15-16)26(28)29)22-23-20-18(30-6-3)11-8-12-19(20)31-22;/h7-12,15H,4-6,13-14H2,1-3H3;1H/p-1.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride?
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride has a molecular weight of 477.99 g/mol, XLogP of 1.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride is sourced from PubChem (CID 53351275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).