3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

C21H17FN4O4S2 — CID 123762288

IUPAC3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCC(c1ccccc1C#CCN)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C21H17FN4O4S2/c1-13(15-7-3-2-5-14(15)6-4-8-23)26-17-11-16(22)19(12-18(17)30-21(26)27)32(28,29)25-20-24-9-10-31-20/h2-3,5,7,9-13H,8,23H2,1H3,(H,24,25)
InChIKeyVELLAGQTWRZWAG-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.91
Rot. Bonds5

About 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide

3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 123762288) has the molecular formula C21H17FN4O4S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID123762288
Molecular FormulaC21H17FN4O4S2
Molecular Weight472.52 g/mol
Exact Mass472.07
IUPAC Name3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide
SMILESCC(c1ccccc1C#CCN)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21
InChIInChI=1S/C21H17FN4O4S2/c1-13(15-7-3-2-5-14(15)6-4-8-23)26-17-11-16(22)19(12-18(17)30-21(26)27)32(28,29)25-20-24-9-10-31-20/h2-3,5,7,9-13H,8,23H2,1H3,(H,24,25)
InChIKeyVELLAGQTWRZWAG-UHFFFAOYSA-N
XLogP2.91
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide (CID 123762288) is 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is CC(c1ccccc1C#CCN)n1c(=O)oc2cc(S(=O)(=O)Nc3nccs3)c(F)cc21.
What is the InChIKey of 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is VELLAGQTWRZWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S2/c1-13(15-7-3-2-5-14(15)6-4-8-23)26-17-11-16(22)19(12-18(17)30-21(26)27)32(28,29)25-20-24-9-10-31-20/h2-3,5,7,9-13H,8,23H2,1H3,(H,24,25).
What are the key properties of 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide?
3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 472.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-2-oxo-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 123762288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).