2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate

C11H8Cl2FNO3S — CID 134180426

IUPAC2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate
SMILESCC(COC(=O)Cl)Oc1cc2sc(Cl)nc2cc1F
InChIInChI=1S/C11H8Cl2FNO3S/c1-5(4-17-11(13)16)18-8-3-9-7(2-6(8)14)15-10(12)19-9/h2-3,5H,4H2,1H3
InChIKeyVVDHMVWSHNLZQT-UHFFFAOYSA-N
MW324.16 g/mol
LogP4.23
Rot. Bonds4

About 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate

2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate (PubChem CID 134180426) has the molecular formula C11H8Cl2FNO3S and a molecular weight of 324.16 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate
PubChem CID134180426
Molecular FormulaC11H8Cl2FNO3S
Molecular Weight324.16 g/mol
Exact Mass322.96
IUPAC Name2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate
SMILESCC(COC(=O)Cl)Oc1cc2sc(Cl)nc2cc1F
InChIInChI=1S/C11H8Cl2FNO3S/c1-5(4-17-11(13)16)18-8-3-9-7(2-6(8)14)15-10(12)19-9/h2-3,5H,4H2,1H3
InChIKeyVVDHMVWSHNLZQT-UHFFFAOYSA-N
XLogP4.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate?
The IUPAC name of 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate (CID 134180426) is 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate?
The canonical SMILES for 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate is CC(COC(=O)Cl)Oc1cc2sc(Cl)nc2cc1F.
What is the InChIKey of 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate?
The InChIKey is VVDHMVWSHNLZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FNO3S/c1-5(4-17-11(13)16)18-8-3-9-7(2-6(8)14)15-10(12)19-9/h2-3,5H,4H2,1H3.
What are the key properties of 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate?
2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate has a molecular weight of 324.16 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]propyl carbonochloridate is sourced from PubChem (CID 134180426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).