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

C17H16N2O4S — CID 71714717

IUPAC4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1C(O)CO2
InChIInChI=1S/C17H16N2O4S/c1-17(2,22)6-5-9-3-4-12-10(7-9)13-14(11(20)8-23-12)24-16(19-13)15(18)21/h3-4,7,11,20,22H,8H2,1-2H3,(H2,18,21)
InChIKeyKRUKPFJPTKFCTF-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.46
Rot. Bonds1

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

4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 71714717) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID71714717
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1C(O)CO2
InChIInChI=1S/C17H16N2O4S/c1-17(2,22)6-5-9-3-4-12-10(7-9)13-14(11(20)8-23-12)24-16(19-13)15(18)21/h3-4,7,11,20,22H,8H2,1-2H3,(H2,18,21)
InChIKeyKRUKPFJPTKFCTF-UHFFFAOYSA-N
XLogP1.46
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 71714717) is 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1C(O)CO2.
What is the InChIKey of 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is KRUKPFJPTKFCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-17(2,22)6-5-9-3-4-12-10(7-9)13-14(11(20)8-23-12)24-16(19-13)15(18)21/h3-4,7,11,20,22H,8H2,1-2H3,(H2,18,21).
What are the key properties of 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 71714717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).