7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

C8H8FNOS — CID 83853775

IUPAC7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)C(F)CCC2
InChIInChI=1S/C8H8FNOS/c9-5-2-1-3-6-8(5)12-7(4-11)10-6/h4-5H,1-3H2
InChIKeyXRFPVNKWUYEGCU-UHFFFAOYSA-N
MW185.22 g/mol
LogP2.30
Rot. Bonds1

About 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 83853775) has the molecular formula C8H8FNOS and a molecular weight of 185.22 g/mol. Its IUPAC name is 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
PubChem CID83853775
Molecular FormulaC8H8FNOS
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESO=Cc1nc2c(s1)C(F)CCC2
InChIInChI=1S/C8H8FNOS/c9-5-2-1-3-6-8(5)12-7(4-11)10-6/h4-5H,1-3H2
InChIKeyXRFPVNKWUYEGCU-UHFFFAOYSA-N
XLogP2.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 23301518
2-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 12696967
(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)methanol
CID 46784931
6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 62929838
6,6-Dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 64400562
Sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 75412210
4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 4362579
2-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 90713387
(6,6-difluoro-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methanol
CID 176218082
ethyl 6,6-difluoro-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 176218320
2-Propanone, 1-(4,5,6,7-tetrahydro-2-benzothiazolyl)-
CID 13162396
2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975737

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (CID 83853775) is 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is O=Cc1nc2c(s1)C(F)CCC2.
What is the InChIKey of 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is XRFPVNKWUYEGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNOS/c9-5-2-1-3-6-8(5)12-7(4-11)10-6/h4-5H,1-3H2.
What are the key properties of 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 185.22 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 83853775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).