1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid

C18H17FN4O2S — CID 73052249

IUPAC1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(F)cc2sc(N3CC=CCC3)nc12
InChIInChI=1S/C18H17FN4O2S/c1-11-7-14(17(24)25)21-23(11)10-12-8-13(19)9-15-16(12)20-18(26-15)22-5-3-2-4-6-22/h2-3,7-9H,4-6,10H2,1H3,(H,24,25)
InChIKeyHRFUJPYFYAKIDD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.45
Rot. Bonds4

About 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 73052249) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID73052249
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(F)cc2sc(N3CC=CCC3)nc12
InChIInChI=1S/C18H17FN4O2S/c1-11-7-14(17(24)25)21-23(11)10-12-8-13(19)9-15-16(12)20-18(26-15)22-5-3-2-4-6-22/h2-3,7-9H,4-6,10H2,1H3,(H,24,25)
InChIKeyHRFUJPYFYAKIDD-UHFFFAOYSA-N
XLogP3.45
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 73052249) is 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(F)cc2sc(N3CC=CCC3)nc12.
What is the InChIKey of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is HRFUJPYFYAKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-11-7-14(17(24)25)21-23(11)10-12-8-13(19)9-15-16(12)20-18(26-15)22-5-3-2-4-6-22/h2-3,7-9H,4-6,10H2,1H3,(H,24,25).
What are the key properties of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 372.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 73052249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).