4-chloro-2-prop-2-ynoxy-1,3-benzothiazole

C10H6ClNOS — CID 4068381

IUPAC4-chloro-2-prop-2-ynoxy-1,3-benzothiazole
SMILESC#CCOc1nc2c(Cl)cccc2s1
InChIInChI=1S/C10H6ClNOS/c1-2-6-13-10-12-9-7(11)4-3-5-8(9)14-10/h1,3-5H,6H2
InChIKeyYNCKHELQYHUVKZ-UHFFFAOYSA-N
MW223.68 g/mol
LogP2.96
Rot. Bonds2

About 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole

4-chloro-2-prop-2-ynoxy-1,3-benzothiazole (PubChem CID 4068381) has the molecular formula C10H6ClNOS and a molecular weight of 223.68 g/mol. Its IUPAC name is 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole.

Molecular Properties

Compound Name4-chloro-2-prop-2-ynoxy-1,3-benzothiazole
PubChem CID4068381
Molecular FormulaC10H6ClNOS
Molecular Weight223.68 g/mol
Exact Mass222.99
IUPAC Name4-chloro-2-prop-2-ynoxy-1,3-benzothiazole
SMILESC#CCOc1nc2c(Cl)cccc2s1
InChIInChI=1S/C10H6ClNOS/c1-2-6-13-10-12-9-7(11)4-3-5-8(9)14-10/h1,3-5H,6H2
InChIKeyYNCKHELQYHUVKZ-UHFFFAOYSA-N
XLogP2.96
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole?
The IUPAC name of 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole (CID 4068381) is 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole.
What is the SMILES notation for 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole?
The canonical SMILES for 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole is C#CCOc1nc2c(Cl)cccc2s1.
What is the InChIKey of 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole?
The InChIKey is YNCKHELQYHUVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNOS/c1-2-6-13-10-12-9-7(11)4-3-5-8(9)14-10/h1,3-5H,6H2.
What are the key properties of 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole?
4-chloro-2-prop-2-ynoxy-1,3-benzothiazole has a molecular weight of 223.68 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-ynoxy-1,3-benzothiazole is sourced from PubChem (CID 4068381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).