[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C16H15BrN2O3S — CID 9065816

IUPAC[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H15BrN2O3S/c17-11-5-6-12-13(8-11)23-16(18-12)19-14(20)9-22-15(21)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,18,19,20)/t10-/m0/s1
InChIKeyWQZPXKTVGZZRFK-JTQLQIEISA-N
MW395.28 g/mol
LogP3.90
Rot. Bonds5

About [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065816) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065816
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(COC(=O)C[C@H]1C=CCC1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H15BrN2O3S/c17-11-5-6-12-13(8-11)23-16(18-12)19-14(20)9-22-15(21)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,18,19,20)/t10-/m0/s1
InChIKeyWQZPXKTVGZZRFK-JTQLQIEISA-N
XLogP3.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065816) is [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is O=C(COC(=O)C[C@H]1C=CCC1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is WQZPXKTVGZZRFK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c17-11-5-6-12-13(8-11)23-16(18-12)19-14(20)9-22-15(21)7-10-3-1-2-4-10/h1,3,5-6,8,10H,2,4,7,9H2,(H,18,19,20)/t10-/m0/s1.
What are the key properties of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 395.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).