3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium

C19H20ClN4O3S+ — CID 7577501

IUPAC3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C19H19ClN4O3S/c1-22(2)10-5-11-23(19-21-15-6-3-4-7-17(15)28-19)18(25)14-12-13(20)8-9-16(14)24(26)27/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1
InChIKeyHSRIOEVCDVRGIK-UHFFFAOYSA-O
MW419.91 g/mol
LogP3.04
Rot. Bonds7

About 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium

3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium (PubChem CID 7577501) has the molecular formula C19H20ClN4O3S+ and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium
PubChem CID7577501
Molecular FormulaC19H20ClN4O3S+
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C19H19ClN4O3S/c1-22(2)10-5-11-23(19-21-15-6-3-4-7-17(15)28-19)18(25)14-12-13(20)8-9-16(14)24(26)27/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1
InChIKeyHSRIOEVCDVRGIK-UHFFFAOYSA-O
XLogP3.04
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.04
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

5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44929841
5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 43962857
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
5-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 41346172
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
CID 7512184
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604
3-[(6-chloro-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208705
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide
CID 51533329
3-[1,3-benzothiazol-2-yl-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7294781

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium (CID 7577501) is 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2ccccc2s1.
What is the InChIKey of 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium?
The InChIKey is HSRIOEVCDVRGIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN4O3S/c1-22(2)10-5-11-23(19-21-15-6-3-4-7-17(15)28-19)18(25)14-12-13(20)8-9-16(14)24(26)27/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1.
What are the key properties of 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium?
3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium has a molecular weight of 419.91 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7577501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).