2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium

C18H18ClN4O3S+ — CID 7507604

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H17ClN4O3S/c1-21(2)9-10-22(17(24)12-3-6-14(7-4-12)23(25)26)18-20-15-8-5-13(19)11-16(15)27-18/h3-8,11H,9-10H2,1-2H3/p+1
InChIKeyZCAIBXBJMQSUFI-UHFFFAOYSA-O
MW405.89 g/mol
LogP2.65
Rot. Bonds6

About 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium

2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7507604) has the molecular formula C18H18ClN4O3S+ and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
PubChem CID7507604
Molecular FormulaC18H18ClN4O3S+
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H17ClN4O3S/c1-21(2)9-10-22(17(24)12-3-6-14(7-4-12)23(25)26)18-20-15-8-5-13(19)11-16(15)27-18/h3-8,11H,9-10H2,1-2H3/p+1
InChIKeyZCAIBXBJMQSUFI-UHFFFAOYSA-O
XLogP2.65
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
CID 7507623
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7208074
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 18563986
dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7580232
2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium
CID 7577344
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045501
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium (CID 7507604) is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is ZCAIBXBJMQSUFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClN4O3S/c1-21(2)9-10-22(17(24)12-3-6-14(7-4-12)23(25)26)18-20-15-8-5-13(19)11-16(15)27-18/h3-8,11H,9-10H2,1-2H3/p+1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium?
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 405.89 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).