4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol

C15H13ClN2O2S — CID 61071902

IUPAC4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
SMILESNC(Cc1ccc(O)c(O)c1)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C15H13ClN2O2S/c16-9-2-1-3-11-14(9)21-15(18-11)10(17)6-8-4-5-12(19)13(20)7-8/h1-5,7,10,19-20H,6,17H2
InChIKeyIUSOSMOTBCLYFI-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.60
Rot. Bonds3

About 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol

4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol (PubChem CID 61071902) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
PubChem CID61071902
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
SMILESNC(Cc1ccc(O)c(O)c1)c1nc2cccc(Cl)c2s1
InChIInChI=1S/C15H13ClN2O2S/c16-9-2-1-3-11-14(9)21-15(18-11)10(17)6-8-4-5-12(19)13(20)7-8/h1-5,7,10,19-20H,6,17H2
InChIKeyIUSOSMOTBCLYFI-UHFFFAOYSA-N
XLogP3.60
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.60
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-[2-amino-2-(5-methyl-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol
CID 61071724
1-(7-chloro-1,3-benzothiazol-2-yl)ethanol
CID 79872379
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
1-(1,3-benzothiazol-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524719
3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride
CID 172805876
5-(7-chloro-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 107704631
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
CID 159192961
4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 104503119
4-[2-amino-2-(5-amino-1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol
CID 113432049
1-(7-chloro-1-benzofuran-2-yl)-2-(4-chlorophenyl)ethanamine
CID 114727608
1-(3-chlorophenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 55139269

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol (CID 61071902) is 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol is NC(Cc1ccc(O)c(O)c1)c1nc2cccc(Cl)c2s1.
What is the InChIKey of 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
The InChIKey is IUSOSMOTBCLYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-9-2-1-3-11-14(9)21-15(18-11)10(17)6-8-4-5-12(19)13(20)7-8/h1-5,7,10,19-20H,6,17H2.
What are the key properties of 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol?
4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol has a molecular weight of 320.80 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(7-chloro-1,3-benzothiazol-2-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 61071902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).