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

C17H15N3O4S2 — CID 35997013

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cc(SC)ccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H15N3O4S2/c1-3-24-10-4-6-13-15(8-10)26-17(18-13)19-16(21)12-9-11(25-2)5-7-14(12)20(22)23/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyOZIFESJYZJUNGW-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.58
Rot. Bonds6

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

N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 35997013) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
PubChem CID35997013
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cc(SC)ccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C17H15N3O4S2/c1-3-24-10-4-6-13-15(8-10)26-17(18-13)19-16(21)12-9-11(25-2)5-7-14(12)20(22)23/h4-9H,3H2,1-2H3,(H,18,19,21)
InChIKeyOZIFESJYZJUNGW-UHFFFAOYSA-N
XLogP4.58
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26251688
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092
5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 27873181
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
3-butoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8670645
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 17026851
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide (CID 35997013) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide is CCOc1ccc2nc(NC(=O)c3cc(SC)ccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is OZIFESJYZJUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-3-24-10-4-6-13-15(8-10)26-17(18-13)19-16(21)12-9-11(25-2)5-7-14(12)20(22)23/h4-9H,3H2,1-2H3,(H,18,19,21).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 389.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 35997013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).