N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide

C13H11FN2O3S2 — CID 103415536

IUPACN-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(F)c(C#CCO)c2)s1
InChIInChI=1S/C13H11FN2O3S2/c1-9-15-8-13(20-9)21(18,19)16-11-4-5-12(14)10(7-11)3-2-6-17/h4-5,7-8,16-17H,6H2,1H3
InChIKeyPWJUXIPSOBAQMB-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.74
Rot. Bonds3

About N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103415536) has the molecular formula C13H11FN2O3S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103415536
Molecular FormulaC13H11FN2O3S2
Molecular Weight326.37 g/mol
Exact Mass326.02
IUPAC NameN-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(F)c(C#CCO)c2)s1
InChIInChI=1S/C13H11FN2O3S2/c1-9-15-8-13(20-9)21(18,19)16-11-4-5-12(14)10(7-11)3-2-6-17/h4-5,7-8,16-17H,6H2,1H3
InChIKeyPWJUXIPSOBAQMB-UHFFFAOYSA-N
XLogP1.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.74
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 N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 103415536) is N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2ccc(F)c(C#CCO)c2)s1.
What is the InChIKey of N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is PWJUXIPSOBAQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S2/c1-9-15-8-13(20-9)21(18,19)16-11-4-5-12(14)10(7-11)3-2-6-17/h4-5,7-8,16-17H,6H2,1H3.
What are the key properties of N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 326.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103415536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).