2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol

C16H15BrN2OS — CID 107803859

IUPAC2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol
SMILESCCC(Nc1ccc2ncsc2c1)c1cc(Br)ccc1O
InChIInChI=1S/C16H15BrN2OS/c1-2-13(12-7-10(17)3-6-15(12)20)19-11-4-5-14-16(8-11)21-9-18-14/h3-9,13,19-20H,2H2,1H3
InChIKeyZWJOCBZTHAJUEX-UHFFFAOYSA-N
MW363.28 g/mol
LogP5.33
Rot. Bonds4

About 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol

2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol (PubChem CID 107803859) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol
PubChem CID107803859
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol
SMILESCCC(Nc1ccc2ncsc2c1)c1cc(Br)ccc1O
InChIInChI=1S/C16H15BrN2OS/c1-2-13(12-7-10(17)3-6-15(12)20)19-11-4-5-14-16(8-11)21-9-18-14/h3-9,13,19-20H,2H2,1H3
InChIKeyZWJOCBZTHAJUEX-UHFFFAOYSA-N
XLogP5.33
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.28
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[1-(4-ethoxyanilino)propyl]phenol
CID 43100870
2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
CID 43687860
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
N-[1-(4-ethylphenyl)propyl]-1,3-benzothiazol-6-amine
CID 107803713
4-bromo-2-[1-(thiophen-3-ylamino)propyl]phenol
CID 66349922
3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
CID 43194419
4-bromo-2-[1-(3-ethylanilino)propyl]phenol
CID 43105601
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325
N-(2-methylpentan-3-yl)-1,3-benzothiazol-6-amine
CID 107804012
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
N-(1-cyclopropylpropyl)-1,3-benzothiazol-6-amine
CID 115929163

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol?
The IUPAC name of 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol (CID 107803859) is 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol?
The canonical SMILES for 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol is CCC(Nc1ccc2ncsc2c1)c1cc(Br)ccc1O.
What is the InChIKey of 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol?
The InChIKey is ZWJOCBZTHAJUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-2-13(12-7-10(17)3-6-15(12)20)19-11-4-5-14-16(8-11)21-9-18-14/h3-9,13,19-20H,2H2,1H3.
What are the key properties of 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol?
2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol has a molecular weight of 363.28 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-6-ylamino)propyl]-4-bromophenol is sourced from PubChem (CID 107803859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).