1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol

C25H18N2O2S — CID 175639974

IUPAC1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol
SMILESCc1cc(-c2nc3ccccc3s2)cc(/N=C/c2c(O)ccc3ccccc23)c1O
InChIInChI=1S/C25H18N2O2S/c1-15-12-17(25-27-20-8-4-5-9-23(20)30-25)13-21(24(15)29)26-14-19-18-7-3-2-6-16(18)10-11-22(19)28/h2-14,28-29H,1H3/b26-14+
InChIKeyMKLKRMFBXRWCQB-VULFUBBASA-N
MW410.50 g/mol
LogP6.59
Rot. Bonds3

About 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol

1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol (PubChem CID 175639974) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol
PubChem CID175639974
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol
SMILESCc1cc(-c2nc3ccccc3s2)cc(/N=C/c2c(O)ccc3ccccc23)c1O
InChIInChI=1S/C25H18N2O2S/c1-15-12-17(25-27-20-8-4-5-9-23(20)30-25)13-21(24(15)29)26-14-19-18-7-3-2-6-16(18)10-11-22(19)28/h2-14,28-29H,1H3/b26-14+
InChIKeyMKLKRMFBXRWCQB-VULFUBBASA-N
XLogP6.59
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol (CID 175639974) is 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol is Cc1cc(-c2nc3ccccc3s2)cc(/N=C/c2c(O)ccc3ccccc23)c1O.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol?
The InChIKey is MKLKRMFBXRWCQB-VULFUBBASA-N. The full InChI is InChI=1S/C25H18N2O2S/c1-15-12-17(25-27-20-8-4-5-9-23(20)30-25)13-21(24(15)29)26-14-19-18-7-3-2-6-16(18)10-11-22(19)28/h2-14,28-29H,1H3/b26-14+.
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol?
1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol has a molecular weight of 410.50 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methylphenyl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 175639974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).