[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C20H18N4O5S — CID 3339886

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H18N4O5S/c25-18(22-20-21-14-5-1-2-6-17(14)30-20)12-29-19(26)13-7-8-15(16(11-13)24(27)28)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,22,25)
InChIKeyBWBLONDQLYESFI-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.60
Rot. Bonds6

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 3339886) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID3339886
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H18N4O5S/c25-18(22-20-21-14-5-1-2-6-17(14)30-20)12-29-19(26)13-7-8-15(16(11-13)24(27)28)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,22,25)
InChIKeyBWBLONDQLYESFI-UHFFFAOYSA-N
XLogP3.60
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 54858330
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014197
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 3339886) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is BWBLONDQLYESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-18(22-20-21-14-5-1-2-6-17(14)30-20)12-29-19(26)13-7-8-15(16(11-13)24(27)28)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,22,25).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 426.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 3339886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).