[6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid

C21H15Cl2N3O3S — CID 91530668

IUPAC[6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid
SMILESCC(Oc1ccc2nc(N(C(=O)O)c3ccccc3)sc2c1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C21H15Cl2N3O3S/c1-12(13-9-18(22)25-19(23)10-13)29-15-7-8-16-17(11-15)30-20(24-16)26(21(27)28)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,28)
InChIKeyWCICIVQZLYOQIF-UHFFFAOYSA-N
MW460.34 g/mol
LogP6.95
Rot. Bonds5

About [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid

[6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid (PubChem CID 91530668) has the molecular formula C21H15Cl2N3O3S and a molecular weight of 460.34 g/mol. Its IUPAC name is [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid.

Molecular Properties

Compound Name[6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid
PubChem CID91530668
Molecular FormulaC21H15Cl2N3O3S
Molecular Weight460.34 g/mol
Exact Mass459.02
IUPAC Name[6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid
SMILESCC(Oc1ccc2nc(N(C(=O)O)c3ccccc3)sc2c1)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C21H15Cl2N3O3S/c1-12(13-9-18(22)25-19(23)10-13)29-15-7-8-16-17(11-15)30-20(24-16)26(21(27)28)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,28)
InChIKeyWCICIVQZLYOQIF-UHFFFAOYSA-N
XLogP6.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid?
The IUPAC name of [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid (CID 91530668) is [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid.
What is the SMILES notation for [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid?
The canonical SMILES for [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid is CC(Oc1ccc2nc(N(C(=O)O)c3ccccc3)sc2c1)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid?
The InChIKey is WCICIVQZLYOQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S/c1-12(13-9-18(22)25-19(23)10-13)29-15-7-8-16-17(11-15)30-20(24-16)26(21(27)28)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,28).
What are the key properties of [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid?
[6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid has a molecular weight of 460.34 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(2,6-dichloro-4-pyridinyl)ethoxy]-1,3-benzothiazol-2-yl]-phenylcarbamic acid is sourced from PubChem (CID 91530668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).