[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate

C17H14N4O5S — CID 23824530

IUPAC[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H14N4O5S/c1-18-12-5-3-2-4-11(12)16(23)26-9-15(22)20-17-19-13-7-6-10(21(24)25)8-14(13)27-17/h2-8,18H,9H2,1H3,(H,19,20,22)
InChIKeyLQLXXCIMEHUDIC-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.04
Rot. Bonds6

About [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 23824530) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID23824530
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C17H14N4O5S/c1-18-12-5-3-2-4-11(12)16(23)26-9-15(22)20-17-19-13-7-6-10(21(24)25)8-14(13)27-17/h2-8,18H,9H2,1H3,(H,19,20,22)
InChIKeyLQLXXCIMEHUDIC-UHFFFAOYSA-N
XLogP3.04
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23740962
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4843798
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23941454
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 4005338
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 23847548

Frequently Asked Questions

What is the IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate (CID 23824530) is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is LQLXXCIMEHUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-18-12-5-3-2-4-11(12)16(23)26-9-15(22)20-17-19-13-7-6-10(21(24)25)8-14(13)27-17/h2-8,18H,9H2,1H3,(H,19,20,22).
What are the key properties of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 386.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 23824530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).