2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

C17H11FN4O3S2 — CID 118721388

IUPAC2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(F)cc4)n3)sc2c1
InChIInChI=1S/C17H11FN4O3S2/c18-12-3-1-10(2-4-12)16-11(9-23)8-22(21-16)17-20-14-6-5-13(27(19,24)25)7-15(14)26-17/h1-9H,(H2,19,24,25)
InChIKeyNGSRUBNPADDFMF-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.75
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide

2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 118721388) has the molecular formula C17H11FN4O3S2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID118721388
Molecular FormulaC17H11FN4O3S2
Molecular Weight402.43 g/mol
Exact Mass402.03
IUPAC Name2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(F)cc4)n3)sc2c1
InChIInChI=1S/C17H11FN4O3S2/c18-12-3-1-10(2-4-12)16-11(9-23)8-22(21-16)17-20-14-6-5-13(27(19,24)25)7-15(14)26-17/h1-9H,(H2,19,24,25)
InChIKeyNGSRUBNPADDFMF-UHFFFAOYSA-N
XLogP2.75
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide (CID 118721388) is 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(F)cc4)n3)sc2c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NGSRUBNPADDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O3S2/c18-12-3-1-10(2-4-12)16-11(9-23)8-22(21-16)17-20-14-6-5-13(27(19,24)25)7-15(14)26-17/h1-9H,(H2,19,24,25).
What are the key properties of 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide?
2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 402.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 118721388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).