5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide

C17H15ClFN3OS — CID 86743042

IUPAC5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide
SMILESC#CCN1CS(=O)c2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C17H15ClFN3OS/c1-2-7-21-10-24(23)16-8-12(19)14(9-15(16)21)22-17(18)11-5-3-4-6-13(11)20-22/h1,8-9H,3-7,10H2
InChIKeyUUJIVKNVJLMCBA-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.06
Rot. Bonds2

About 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide

5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide (PubChem CID 86743042) has the molecular formula C17H15ClFN3OS and a molecular weight of 363.85 g/mol. Its IUPAC name is 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide.

Molecular Properties

Compound Name5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide
PubChem CID86743042
Molecular FormulaC17H15ClFN3OS
Molecular Weight363.85 g/mol
Exact Mass363.06
IUPAC Name5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide
SMILESC#CCN1CS(=O)c2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C17H15ClFN3OS/c1-2-7-21-10-24(23)16-8-12(19)14(9-15(16)21)22-17(18)11-5-3-4-6-13(11)20-22/h1,8-9H,3-7,10H2
InChIKeyUUJIVKNVJLMCBA-UHFFFAOYSA-N
XLogP3.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide?
The IUPAC name of 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide (CID 86743042) is 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide.
What is the SMILES notation for 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide?
The canonical SMILES for 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide is C#CCN1CS(=O)c2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21.
What is the InChIKey of 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide?
The InChIKey is UUJIVKNVJLMCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3OS/c1-2-7-21-10-24(23)16-8-12(19)14(9-15(16)21)22-17(18)11-5-3-4-6-13(11)20-22/h1,8-9H,3-7,10H2.
What are the key properties of 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide?
5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide has a molecular weight of 363.85 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-6-fluoro-3-prop-2-ynyl-2H-1,3-benzothiazole 1-oxide is sourced from PubChem (CID 86743042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).