6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide

C11H11FN2O2S — CID 110488556

IUPAC6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCCO)c1nc2ccc(F)cc2s1
InChIInChI=1S/C11H11FN2O2S/c12-7-2-3-8-9(6-7)17-11(14-8)10(16)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H,13,16)
InChIKeyGPIHPPWJXBHKDC-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.55
Rot. Bonds4

About 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide

6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 110488556) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide
PubChem CID110488556
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCCO)c1nc2ccc(F)cc2s1
InChIInChI=1S/C11H11FN2O2S/c12-7-2-3-8-9(6-7)17-11(14-8)10(16)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H,13,16)
InChIKeyGPIHPPWJXBHKDC-UHFFFAOYSA-N
XLogP1.55
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide (CID 110488556) is 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide is O=C(NCCCO)c1nc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is GPIHPPWJXBHKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c12-7-2-3-8-9(6-7)17-11(14-8)10(16)13-4-1-5-15/h2-3,6,15H,1,4-5H2,(H,13,16).
What are the key properties of 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide?
6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 110488556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).