2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide

C18H18N4O4S2 — CID 16963205

IUPAC2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C18H18N4O4S2/c1-26-8-7-19-14-6-4-12(22(24)25)10-13(14)17(23)20-11-3-5-15-16(9-11)28-18(21-15)27-2/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,23)
InChIKeyGWLNRKZBSQZZFS-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.24
Rot. Bonds8

About 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide

2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide (PubChem CID 16963205) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
PubChem CID16963205
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C18H18N4O4S2/c1-26-8-7-19-14-6-4-12(22(24)25)10-13(14)17(23)20-11-3-5-15-16(9-11)28-18(21-15)27-2/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,23)
InChIKeyGWLNRKZBSQZZFS-UHFFFAOYSA-N
XLogP4.24
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
CID 16963330
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963156
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
N-(2-fluoro-5-methylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963170
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963292

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
The IUPAC name of 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide (CID 16963205) is 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
The canonical SMILES for 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(SC)sc2c1.
What is the InChIKey of 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
The InChIKey is GWLNRKZBSQZZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-26-8-7-19-14-6-4-12(22(24)25)10-13(14)17(23)20-11-3-5-15-16(9-11)28-18(21-15)27-2/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,23).
What are the key properties of 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide has a molecular weight of 418.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide is sourced from PubChem (CID 16963205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).