[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C21H15N3O8S — CID 23825717

IUPAC[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)ccc12
InChIInChI=1S/C21H15N3O8S/c1-11-6-19(26)32-16-8-13(3-4-14(11)16)30-10-20(27)31-9-18(25)23-21-22-15-5-2-12(24(28)29)7-17(15)33-21/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKeyDCEWMURPSJQFMW-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.18
Rot. Bonds7

About [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 23825717) has the molecular formula C21H15N3O8S and a molecular weight of 469.43 g/mol. Its IUPAC name is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID23825717
Molecular FormulaC21H15N3O8S
Molecular Weight469.43 g/mol
Exact Mass469.06
IUPAC Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)ccc12
InChIInChI=1S/C21H15N3O8S/c1-11-6-19(26)32-16-8-13(3-4-14(11)16)30-10-20(27)31-9-18(25)23-21-22-15-5-2-12(24(28)29)7-17(15)33-21/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKeyDCEWMURPSJQFMW-UHFFFAOYSA-N
XLogP3.18
TPSA150.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2430791
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19191782
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 23736109
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844105
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844259
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 19214352
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 54584605
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2367621
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-nitrophenyl)acetamide
CID 2925103
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709

Frequently Asked Questions

What is the IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 23825717) is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)ccc12.
What is the InChIKey of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is DCEWMURPSJQFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O8S/c1-11-6-19(26)32-16-8-13(3-4-14(11)16)30-10-20(27)31-9-18(25)23-21-22-15-5-2-12(24(28)29)7-17(15)33-21/h2-8H,9-10H2,1H3,(H,22,23,25).
What are the key properties of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 469.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 23825717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).