3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde

C18H11NO2S — CID 135711152

IUPAC3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12
InChIInChI=1S/C18H11NO2S/c20-10-14-12-6-2-1-5-11(12)9-13(17(14)21)18-19-15-7-3-4-8-16(15)22-18/h1-10,21H
InChIKeyBAYSMYGBRRNWQS-UHFFFAOYSA-N
MW305.36 g/mol
LogP4.63
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde

3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde (PubChem CID 135711152) has the molecular formula C18H11NO2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
PubChem CID135711152
Molecular FormulaC18H11NO2S
Molecular Weight305.36 g/mol
Exact Mass305.05
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12
InChIInChI=1S/C18H11NO2S/c20-10-14-12-6-2-1-5-11(12)9-13(17(14)21)18-19-15-7-3-4-8-16(15)22-18/h1-10,21H
InChIKeyBAYSMYGBRRNWQS-UHFFFAOYSA-N
XLogP4.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-hydroxy-3-(hydroxymethyl)naphthalene-1-carbaldehyde
CID 10584242
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde
CID 163198854
(2R)-2-[3-(1,3-benzothiazol-2-yl)-5-formyl-2-hydroxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 136694851
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde (CID 135711152) is 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde is O=Cc1c(O)c(-c2nc3ccccc3s2)cc2ccccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde?
The InChIKey is BAYSMYGBRRNWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2S/c20-10-14-12-6-2-1-5-11(12)9-13(17(14)21)18-19-15-7-3-4-8-16(15)22-18/h1-10,21H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde?
3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde has a molecular weight of 305.36 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 135711152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).