N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide

C20H22N4O5S — CID 43961594

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N4O5S/c1-22(2)9-10-23(20-21-14-7-5-6-8-18(14)30-20)19(25)13-11-16(28-3)17(29-4)12-15(13)24(26)27/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVDXGJNPXGVIEEF-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.43
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43961594) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID43961594
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N4O5S/c1-22(2)9-10-23(20-21-14-7-5-6-8-18(14)30-20)19(25)13-11-16(28-3)17(29-4)12-15(13)24(26)27/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVDXGJNPXGVIEEF-UHFFFAOYSA-N
XLogP3.43
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.43
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

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
CID 41348084
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43961614
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961624
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43961617
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 43964039
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507384
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
5-chloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 43962857

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 43961594) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)N(CCN(C)C)c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is VDXGJNPXGVIEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-22(2)9-10-23(20-21-14-7-5-6-8-18(14)30-20)19(25)13-11-16(28-3)17(29-4)12-15(13)24(26)27/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 430.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43961594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).