N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide

C19H18ClN5O5S — CID 41347706

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
SMILESCN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C19H18ClN5O5S/c1-22(2)7-4-8-23(19-21-17-15(20)5-3-6-16(17)31-19)18(26)12-9-13(24(27)28)11-14(10-12)25(29)30/h3,5-6,9-11H,4,7-8H2,1-2H3
InChIKeyLHNJDSAPTHEGSQ-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.36
Rot. Bonds8

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide (PubChem CID 41347706) has the molecular formula C19H18ClN5O5S and a molecular weight of 463.90 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
PubChem CID41347706
Molecular FormulaC19H18ClN5O5S
Molecular Weight463.90 g/mol
Exact Mass463.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
SMILESCN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C19H18ClN5O5S/c1-22(2)7-4-8-23(19-21-17-15(20)5-3-6-16(17)31-19)18(26)12-9-13(24(27)28)11-14(10-12)25(29)30/h3,5-6,9-11H,4,7-8H2,1-2H3
InChIKeyLHNJDSAPTHEGSQ-UHFFFAOYSA-N
XLogP4.36
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 44930562
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44930490
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethoxybenzamide
CID 16808820
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44931026
4-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963928
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethoxybenzamide
CID 7208911
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide (CID 41347706) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide is CN(C)CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide?
The InChIKey is LHNJDSAPTHEGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5S/c1-22(2)7-4-8-23(19-21-17-15(20)5-3-6-16(17)31-19)18(26)12-9-13(24(27)28)11-14(10-12)25(29)30/h3,5-6,9-11H,4,7-8H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide has a molecular weight of 463.90 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 41347706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).