4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C17H14F2N2O3S — CID 71714731

IUPAC4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1C(F)(F)CO2
InChIInChI=1S/C17H14F2N2O3S/c1-16(2,23)6-5-9-3-4-11-10(7-9)12-13(17(18,19)8-24-11)25-15(21-12)14(20)22/h3-4,7,23H,8H2,1-2H3,(H2,20,22)
InChIKeyUNYPCNZGZJTNHO-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.52
Rot. Bonds1

About 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 71714731) has the molecular formula C17H14F2N2O3S and a molecular weight of 364.37 g/mol. Its IUPAC name is 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID71714731
Molecular FormulaC17H14F2N2O3S
Molecular Weight364.37 g/mol
Exact Mass364.07
IUPAC Name4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1C(F)(F)CO2
InChIInChI=1S/C17H14F2N2O3S/c1-16(2,23)6-5-9-3-4-11-10(7-9)12-13(17(18,19)8-24-11)25-15(21-12)14(20)22/h3-4,7,23H,8H2,1-2H3,(H2,20,22)
InChIKeyUNYPCNZGZJTNHO-UHFFFAOYSA-N
XLogP2.52
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 71714731) is 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1C(F)(F)CO2.
What is the InChIKey of 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is UNYPCNZGZJTNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S/c1-16(2,23)6-5-9-3-4-11-10(7-9)12-13(17(18,19)8-24-11)25-15(21-12)14(20)22/h3-4,7,23H,8H2,1-2H3,(H2,20,22).
What are the key properties of 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 364.37 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-9-(3-hydroxy-3-methylbut-1-ynyl)-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 71714731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).