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

C28H29FN4O6S2 — CID 122682085

IUPAC2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NCCOCc1ccccc1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C28H29FN4O6S2/c1-38-13-14-41(36,37)26(27(35)32-17-25(34)30-11-12-39-18-19-5-3-2-4-6-19)28-33-22-9-7-20(15-23(22)40-28)21-8-10-24(29)31-16-21/h2-10,15-16,26H,11-14,17-18H2,1H3,(H,30,34)(H,32,35)
InChIKeyPYWVZXOLJLOTFY-UHFFFAOYSA-N
MW600.69 g/mol
LogP3.05
Rot. Bonds14

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

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]acetamide (PubChem CID 122682085) has the molecular formula C28H29FN4O6S2 and a molecular weight of 600.69 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-phenylmethoxyethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]acetamide
PubChem CID122682085
Molecular FormulaC28H29FN4O6S2
Molecular Weight600.69 g/mol
Exact Mass600.15
IUPAC Name2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NCCOCc1ccccc1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C28H29FN4O6S2/c1-38-13-14-41(36,37)26(27(35)32-17-25(34)30-11-12-39-18-19-5-3-2-4-6-19)28-33-22-9-7-20(15-23(22)40-28)21-8-10-24(29)31-16-21/h2-10,15-16,26H,11-14,17-18H2,1H3,(H,30,34)(H,32,35)
InChIKeyPYWVZXOLJLOTFY-UHFFFAOYSA-N
XLogP3.05
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 53.05
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-phenylmethoxyethylamino)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-phenylmethoxyethylamino)ethyl]acetamide (CID 122682085) is 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenylmethoxyethylamino)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-phenylmethoxyethylamino)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-phenylmethoxyethylamino)ethyl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NCCOCc1ccccc1)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-phenylmethoxyethylamino)ethyl]acetamide?
The InChIKey is PYWVZXOLJLOTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O6S2/c1-38-13-14-41(36,37)26(27(35)32-17-25(34)30-11-12-39-18-19-5-3-2-4-6-19)28-33-22-9-7-20(15-23(22)40-28)21-8-10-24(29)31-16-21/h2-10,15-16,26H,11-14,17-18H2,1H3,(H,30,34)(H,32,35).
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-phenylmethoxyethylamino)ethyl]acetamide?
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)-N-[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]acetamide has a molecular weight of 600.69 g/mol, XLogP of 3.05, 14 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-phenylmethoxyethylamino)ethyl]acetamide is sourced from PubChem (CID 122682085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).