1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol

C25H20N2O2S — CID 23649593

IUPAC1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol
SMILESCOc1ccc(C(Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C25H20N2O2S/c1-29-18-13-10-17(11-14-18)24(27-25-26-20-8-4-5-9-22(20)30-25)23-19-7-3-2-6-16(19)12-15-21(23)28/h2-15,24,28H,1H3,(H,26,27)
InChIKeyILCZFXZRDKWDBF-UHFFFAOYSA-N
MW412.51 g/mol
LogP6.37
Rot. Bonds5

About 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol

1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol (PubChem CID 23649593) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol
PubChem CID23649593
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol
SMILESCOc1ccc(C(Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C25H20N2O2S/c1-29-18-13-10-17(11-14-18)24(27-25-26-20-8-4-5-9-22(20)30-25)23-19-7-3-2-6-16(19)12-15-21(23)28/h2-15,24,28H,1H3,(H,26,27)
InChIKeyILCZFXZRDKWDBF-UHFFFAOYSA-N
XLogP6.37
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(4-methoxyphenyl)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol (CID 23649593) is 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol is COc1ccc(C(Nc2nc3ccccc3s2)c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol?
The InChIKey is ILCZFXZRDKWDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-29-18-13-10-17(11-14-18)24(27-25-26-20-8-4-5-9-22(20)30-25)23-19-7-3-2-6-16(19)12-15-21(23)28/h2-15,24,28H,1H3,(H,26,27).
What are the key properties of 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol?
1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol has a molecular weight of 412.51 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-benzothiazol-2-ylamino)-(4-methoxyphenyl)methyl]naphthalen-2-ol is sourced from PubChem (CID 23649593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).