[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

C22H21N3O5S — CID 43027218

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(Cc2nc3ccccc3s2)CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S/c26-19(23-15-7-1-3-9-17(15)25(28)29)14-30-21(27)22(11-5-6-12-22)13-20-24-16-8-2-4-10-18(16)31-20/h1-4,7-10H,5-6,11-14H2,(H,23,26)
InChIKeyYAMYDESDNWJJAK-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.49
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 43027218) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
PubChem CID43027218
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(Cc2nc3ccccc3s2)CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5S/c26-19(23-15-7-1-3-9-17(15)25(28)29)14-30-21(27)22(11-5-6-12-22)13-20-24-16-8-2-4-10-18(16)31-20/h1-4,7-10H,5-6,11-14H2,(H,23,26)
InChIKeyYAMYDESDNWJJAK-UHFFFAOYSA-N
XLogP4.49
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518807
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16565359
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16559062
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027224
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16580446
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565891
2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-N-(2-methoxyphenyl)acetamide
CID 39952051
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 18280735

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (CID 43027218) is [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(Cc2nc3ccccc3s2)CCCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The InChIKey is YAMYDESDNWJJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-19(23-15-7-1-3-9-17(15)25(28)29)14-30-21(27)22(11-5-6-12-22)13-20-24-16-8-2-4-10-18(16)31-20/h1-4,7-10H,5-6,11-14H2,(H,23,26).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 43027218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).