[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C18H16N4O5S — CID 7494672

IUPAC[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(N)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H16N4O5S/c1-9-5-10(2)16-14(6-9)28-18(21-16)20-15(23)8-27-17(24)11-3-4-12(19)13(7-11)22(25)26/h3-7H,8,19H2,1-2H3,(H,20,21,23)
InChIKeyLPYLPJZBTFLEAZ-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.20
Rot. Bonds5

About [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7494672) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7494672
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(N)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C18H16N4O5S/c1-9-5-10(2)16-14(6-9)28-18(21-16)20-15(23)8-27-17(24)11-3-4-12(19)13(7-11)22(25)26/h3-7H,8,19H2,1-2H3,(H,20,21,23)
InChIKeyLPYLPJZBTFLEAZ-UHFFFAOYSA-N
XLogP3.20
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7549250
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7680644
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7542246
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7542324
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 7567738
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7561238

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7494672) is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is Cc1cc(C)c2nc(NC(=O)COC(=O)c3ccc(N)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is LPYLPJZBTFLEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-9-5-10(2)16-14(6-9)28-18(21-16)20-15(23)8-27-17(24)11-3-4-12(19)13(7-11)22(25)26/h3-7H,8,19H2,1-2H3,(H,20,21,23).
What are the key properties of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 400.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7494672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).