4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol

C19H13NO3S — CID 176656530

IUPAC4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
SMILESOc1ccc(-c2cccc(-c3nc4ccccc4s3)c2O)cc1O
InChIInChI=1S/C19H13NO3S/c21-15-9-8-11(10-16(15)22)12-4-3-5-13(18(12)23)19-20-14-6-1-2-7-17(14)24-19/h1-10,21-23H
InChIKeyRBLGXZMFTLZULW-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.75
Rot. Bonds2

About 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol

4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol (PubChem CID 176656530) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
PubChem CID176656530
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Name4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
SMILESOc1ccc(-c2cccc(-c3nc4ccccc4s3)c2O)cc1O
InChIInChI=1S/C19H13NO3S/c21-15-9-8-11(10-16(15)22)12-4-3-5-13(18(12)23)19-20-14-6-1-2-7-17(14)24-19/h1-10,21-23H
InChIKeyRBLGXZMFTLZULW-UHFFFAOYSA-N
XLogP4.75
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-(1,3-benzothiazol-2-yl)-4-(9H-carbazol-1-yl)phenol
CID 141250779
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol?
The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol (CID 176656530) is 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol is Oc1ccc(-c2cccc(-c3nc4ccccc4s3)c2O)cc1O.
What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol?
The InChIKey is RBLGXZMFTLZULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S/c21-15-9-8-11(10-16(15)22)12-4-3-5-13(18(12)23)19-20-14-6-1-2-7-17(14)24-19/h1-10,21-23H.
What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol?
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol has a molecular weight of 335.38 g/mol, XLogP of 4.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol is sourced from PubChem (CID 176656530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).