1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol

C28H20N2OS — CID 90681982

IUPAC1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1
InChIInChI=1S/C28H20N2OS/c31-24-16-15-19-8-3-4-10-22(19)26(24)27(21-14-13-18-7-1-2-9-20(18)17-21)30-28-29-23-11-5-6-12-25(23)32-28/h1-17,27,31H,(H,29,30)
InChIKeyRKDBCEWCJNSEES-UHFFFAOYSA-N
MW432.55 g/mol
LogP7.51
Rot. Bonds4

About 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol

1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol (PubChem CID 90681982) has the molecular formula C28H20N2OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol
PubChem CID90681982
Molecular FormulaC28H20N2OS
Molecular Weight432.55 g/mol
Exact Mass432.13
IUPAC Name1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1
InChIInChI=1S/C28H20N2OS/c31-24-16-15-19-8-3-4-10-22(19)26(24)27(21-14-13-18-7-1-2-9-20(18)17-21)30-28-29-23-11-5-6-12-25(23)32-28/h1-17,27,31H,(H,29,30)
InChIKeyRKDBCEWCJNSEES-UHFFFAOYSA-N
XLogP7.51
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol?
The IUPAC name of 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol (CID 90681982) is 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1.
What is the InChIKey of 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol?
The InChIKey is RKDBCEWCJNSEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2OS/c31-24-16-15-19-8-3-4-10-22(19)26(24)27(21-14-13-18-7-1-2-9-20(18)17-21)30-28-29-23-11-5-6-12-25(23)32-28/h1-17,27,31H,(H,29,30).
What are the key properties of 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol?
1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol has a molecular weight of 432.55 g/mol, XLogP of 7.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-benzothiazol-2-ylamino)-naphthalen-2-ylmethyl]naphthalen-2-ol is sourced from PubChem (CID 90681982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).