N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

C19H19FN4O3S — CID 43961200

IUPACN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN4O3S/c1-12-13(6-4-8-15(12)24(26)27)18(25)23(11-10-22(2)3)19-21-17-14(20)7-5-9-16(17)28-19/h4-9H,10-11H2,1-3H3
InChIKeyNZZKYCIVCVVCGY-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.86
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 43961200) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID43961200
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19FN4O3S/c1-12-13(6-4-8-15(12)24(26)27)18(25)23(11-10-22(2)3)19-21-17-14(20)7-5-9-16(17)28-19/h4-9H,10-11H2,1-3H3
InChIKeyNZZKYCIVCVVCGY-UHFFFAOYSA-N
XLogP3.86
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.86
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-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7508100
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 43961190
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
CID 43964735
5-bromo-N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808379
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide (CID 43961200) is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is NZZKYCIVCVVCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-12-13(6-4-8-15(12)24(26)27)18(25)23(11-10-22(2)3)19-21-17-14(20)7-5-9-16(17)28-19/h4-9H,10-11H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 402.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43961200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).