2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol

C14H12ClN3OS — CID 65475457

IUPAC2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
SMILESOC(CNc1c(Cl)ccc2nsnc12)c1ccccc1
InChIInChI=1S/C14H12ClN3OS/c15-10-6-7-11-14(18-20-17-11)13(10)16-8-12(19)9-4-2-1-3-5-9/h1-7,12,16,19H,8H2
InChIKeyJLIWFWLZEDYYED-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.49
Rot. Bonds4

About 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol (PubChem CID 65475457) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
PubChem CID65475457
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
SMILESOC(CNc1c(Cl)ccc2nsnc12)c1ccccc1
InChIInChI=1S/C14H12ClN3OS/c15-10-6-7-11-14(18-20-17-11)13(10)16-8-12(19)9-4-2-1-3-5-9/h1-7,12,16,19H,8H2
InChIKeyJLIWFWLZEDYYED-UHFFFAOYSA-N
XLogP3.49
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-(4-chlorophenyl)ethanol
CID 65476042
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
2-amino-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propanamide
CID 103252291
5-chloro-N-(2-methoxy-1-phenylethyl)-2,1,3-benzothiadiazol-4-amine
CID 103464333
5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 65475618
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
CID 65473471
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol
CID 65475422
5-chloro-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazol-4-amine
CID 65475995
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
2-[(3-chloro-4-pyridinyl)amino]-1-phenylethanol
CID 79839104

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol?
The IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol (CID 65475457) is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol?
The canonical SMILES for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol is OC(CNc1c(Cl)ccc2nsnc12)c1ccccc1.
What is the InChIKey of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol?
The InChIKey is JLIWFWLZEDYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-10-6-7-11-14(18-20-17-11)13(10)16-8-12(19)9-4-2-1-3-5-9/h1-7,12,16,19H,8H2.
What are the key properties of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol?
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol has a molecular weight of 305.79 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol is sourced from PubChem (CID 65475457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).