6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride

C14H11ClN3O2PS2 — CID 175462374

IUPAC6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride
SMILESCl.NP(Oc1ccc2ncsc2c1)Oc1ccc2ncsc2c1
InChIInChI=1S/C14H10N3O2PS2.ClH/c15-20(18-9-1-3-11-13(5-9)21-7-16-11)19-10-2-4-12-14(6-10)22-8-17-12;/h1-8H,15H2;1H
InChIKeySZXIHFDVDXACBH-UHFFFAOYSA-N
MW383.82 g/mol
LogP4.97
Rot. Bonds4

About 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride

6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride (PubChem CID 175462374) has the molecular formula C14H11ClN3O2PS2 and a molecular weight of 383.82 g/mol. Its IUPAC name is 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride
PubChem CID175462374
Molecular FormulaC14H11ClN3O2PS2
Molecular Weight383.82 g/mol
Exact Mass382.97
IUPAC Name6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride
SMILESCl.NP(Oc1ccc2ncsc2c1)Oc1ccc2ncsc2c1
InChIInChI=1S/C14H10N3O2PS2.ClH/c15-20(18-9-1-3-11-13(5-9)21-7-16-11)19-10-2-4-12-14(6-10)22-8-17-12;/h1-8H,15H2;1H
InChIKeySZXIHFDVDXACBH-UHFFFAOYSA-N
XLogP4.97
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride (CID 175462374) is 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride is Cl.NP(Oc1ccc2ncsc2c1)Oc1ccc2ncsc2c1.
What is the InChIKey of 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride?
The InChIKey is SZXIHFDVDXACBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N3O2PS2.ClH/c15-20(18-9-1-3-11-13(5-9)21-7-16-11)19-10-2-4-12-14(6-10)22-8-17-12;/h1-8H,15H2;1H.
What are the key properties of 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride?
6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride has a molecular weight of 383.82 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(1,3-benzothiazol-6-yloxy)phosphanyl]oxy-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 175462374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).