4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol

C28H20N2O4S2 — CID 135767121

IUPAC4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(-c2cc(-c3nc4ccccc4s3)cc(OC)c2O)c1O
InChIInChI=1S/C28H20N2O4S2/c1-33-21-13-15(27-29-19-7-3-5-9-23(19)35-27)11-17(25(21)31)18-12-16(14-22(34-2)26(18)32)28-30-20-8-4-6-10-24(20)36-28/h3-14,31-32H,1-2H3
InChIKeyKPNSVTGJFVIEBZ-UHFFFAOYSA-N
MW512.61 g/mol
LogP7.34
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol

4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol (PubChem CID 135767121) has the molecular formula C28H20N2O4S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
PubChem CID135767121
Molecular FormulaC28H20N2O4S2
Molecular Weight512.61 g/mol
Exact Mass512.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(-c2cc(-c3nc4ccccc4s3)cc(OC)c2O)c1O
InChIInChI=1S/C28H20N2O4S2/c1-33-21-13-15(27-29-19-7-3-5-9-23(19)35-27)11-17(25(21)31)18-12-16(14-22(34-2)26(18)32)28-30-20-8-4-6-10-24(20)36-28/h3-14,31-32H,1-2H3
InChIKeyKPNSVTGJFVIEBZ-UHFFFAOYSA-N
XLogP7.34
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 136731314
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
CID 22307125
4-[[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]-methylamino]-2-methoxyphenol
CID 142749800
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(1,3-benzothiazol-2-yl)-3,5-dimethoxyphenol
CID 136746012
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
CID 126257735

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol (CID 135767121) is 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol is COc1cc(-c2nc3ccccc3s2)cc(-c2cc(-c3nc4ccccc4s3)cc(OC)c2O)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
The InChIKey is KPNSVTGJFVIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4S2/c1-33-21-13-15(27-29-19-7-3-5-9-23(19)35-27)11-17(25(21)31)18-12-16(14-22(34-2)26(18)32)28-30-20-8-4-6-10-24(20)36-28/h3-14,31-32H,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol?
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol has a molecular weight of 512.61 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol is sourced from PubChem (CID 135767121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).