5-(1,3-benzothiazol-2-yl)-2-methoxyphenol

C28H22N2O4S2 — CID 161368549

IUPAC5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1O.COc1ccc(-c2nc3ccccc3s2)cc1O
InChIInChI=1S/2C14H11NO2S/c2*1-17-12-7-6-9(8-11(12)16)14-15-10-4-2-3-5-13(10)18-14/h2*2-8,16H,1H3
InChIKeyVQDPTXNXFNJPGV-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.36
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol

5-(1,3-benzothiazol-2-yl)-2-methoxyphenol (PubChem CID 161368549) has the molecular formula C28H22N2O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
PubChem CID161368549
Molecular FormulaC28H22N2O4S2
Molecular Weight514.63 g/mol
Exact Mass514.10
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1O.COc1ccc(-c2nc3ccccc3s2)cc1O
InChIInChI=1S/2C14H11NO2S/c2*1-17-12-7-6-9(8-11(12)16)14-15-10-4-2-3-5-13(10)18-14/h2*2-8,16H,1H3
InChIKeyVQDPTXNXFNJPGV-UHFFFAOYSA-N
XLogP7.36
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5-bromo-1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 112730271
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol
CID 142749800
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775
2-(1,3-benzothiazol-2-yl)-3,5-dimethoxyphenol
CID 136746012
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
(E)-N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-phenylprop-2-enamide
CID 17096522
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
CID 126257735
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol (CID 161368549) is 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol is COc1ccc(-c2nc3ccccc3s2)cc1O.COc1ccc(-c2nc3ccccc3s2)cc1O.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol?
The InChIKey is VQDPTXNXFNJPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11NO2S/c2*1-17-12-7-6-9(8-11(12)16)14-15-10-4-2-3-5-13(10)18-14/h2*2-8,16H,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol?
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol has a molecular weight of 514.63 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-methoxyphenol is sourced from PubChem (CID 161368549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).