N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide

C19H19N3O5S — CID 17177224

IUPACN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(OCC(C)C)cc3)nc12
InChIInChI=1S/C19H19N3O5S/c1-11(2)10-27-14-6-4-12(5-7-14)18(23)21-19-20-17-15(26-3)8-13(22(24)25)9-16(17)28-19/h4-9,11H,10H2,1-3H3,(H,20,21,23)
InChIKeyGUYWWDIKVCDOPP-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.50
Rot. Bonds7

About N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide (PubChem CID 17177224) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
PubChem CID17177224
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(OCC(C)C)cc3)nc12
InChIInChI=1S/C19H19N3O5S/c1-11(2)10-27-14-6-4-12(5-7-14)18(23)21-19-20-17-15(26-3)8-13(22(24)25)9-16(17)28-19/h4-9,11H,10H2,1-3H3,(H,20,21,23)
InChIKeyGUYWWDIKVCDOPP-UHFFFAOYSA-N
XLogP4.50
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.50
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

methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147326
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 17177227
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide (CID 17177224) is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide is COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(OCC(C)C)cc3)nc12.
What is the InChIKey of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide?
The InChIKey is GUYWWDIKVCDOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-11(2)10-27-14-6-4-12(5-7-14)18(23)21-19-20-17-15(26-3)8-13(22(24)25)9-16(17)28-19/h4-9,11H,10H2,1-3H3,(H,20,21,23).
What are the key properties of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide?
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide has a molecular weight of 401.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17177224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).