2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide

C27H27FN4O6S2 — CID 137394748

IUPAC2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NCCOc1ccccc1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C27H27FN4O6S2/c1-37-13-14-40(35,36)25(26(34)31-17-24(33)29-11-12-38-20-5-3-2-4-6-20)27-32-21-9-7-18(15-22(21)39-27)19-8-10-23(28)30-16-19/h2-10,15-16,25H,11-14,17H2,1H3,(H,29,33)(H,31,34)
InChIKeyFUNCGECTVUTIRL-UHFFFAOYSA-N
MW586.67 g/mol
LogP2.91
Rot. Bonds13

About 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide (PubChem CID 137394748) has the molecular formula C27H27FN4O6S2 and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide
PubChem CID137394748
Molecular FormulaC27H27FN4O6S2
Molecular Weight586.67 g/mol
Exact Mass586.14
IUPAC Name2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NCCOc1ccccc1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C27H27FN4O6S2/c1-37-13-14-40(35,36)25(26(34)31-17-24(33)29-11-12-38-20-5-3-2-4-6-20)27-32-21-9-7-18(15-22(21)39-27)19-8-10-23(28)30-16-19/h2-10,15-16,25H,11-14,17H2,1H3,(H,29,33)(H,31,34)
InChIKeyFUNCGECTVUTIRL-UHFFFAOYSA-N
XLogP2.91
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide?
The IUPAC name of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide (CID 137394748) is 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide?
The canonical SMILES for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NCCOc1ccccc1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide?
The InChIKey is FUNCGECTVUTIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6S2/c1-37-13-14-40(35,36)25(26(34)31-17-24(33)29-11-12-38-20-5-3-2-4-6-20)27-32-21-9-7-18(15-22(21)39-27)19-8-10-23(28)30-16-19/h2-10,15-16,25H,11-14,17H2,1H3,(H,29,33)(H,31,34).
What are the key properties of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide?
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide has a molecular weight of 586.67 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenoxyethylamino)ethyl]acetamide is sourced from PubChem (CID 137394748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).