N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide

C18H15N3O5S — CID 8808890

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)COc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C18H15N3O5S/c1-20(9-17-19-14-4-2-3-5-16(14)27-17)18(23)11-26-15-7-6-13(21(24)25)8-12(15)10-22/h2-8,10H,9,11H2,1H3
InChIKeySUFBRBDGNKEKCN-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.05
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide (PubChem CID 8808890) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
PubChem CID8808890
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)COc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C18H15N3O5S/c1-20(9-17-19-14-4-2-3-5-16(14)27-17)18(23)11-26-15-7-6-13(21(24)25)8-12(15)10-22/h2-8,10H,9,11H2,1H3
InChIKeySUFBRBDGNKEKCN-UHFFFAOYSA-N
XLogP3.05
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 8561127
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-benzylphenoxy)-N-methylacetamide
CID 9372728
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide
CID 38925953
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide (CID 8808890) is N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide is CN(Cc1nc2ccccc2s1)C(=O)COc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide?
The InChIKey is SUFBRBDGNKEKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-20(9-17-19-14-4-2-3-5-16(14)27-17)18(23)11-26-15-7-6-13(21(24)25)8-12(15)10-22/h2-8,10H,9,11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide has a molecular weight of 385.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide is sourced from PubChem (CID 8808890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).