8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine

C16H11N3S2 — CID 103140846

IUPAC8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine
SMILESNc1ccc(Sc2nc3ccccc3s2)c2cnccc12
InChIInChI=1S/C16H11N3S2/c17-12-5-6-14(11-9-18-8-7-10(11)12)20-16-19-13-3-1-2-4-15(13)21-16/h1-9H,17H2
InChIKeyUPNRXTCBWVDTGD-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.58
Rot. Bonds2

About 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine

8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine (PubChem CID 103140846) has the molecular formula C16H11N3S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine
PubChem CID103140846
Molecular FormulaC16H11N3S2
Molecular Weight309.42 g/mol
Exact Mass309.04
IUPAC Name8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine
SMILESNc1ccc(Sc2nc3ccccc3s2)c2cnccc12
InChIInChI=1S/C16H11N3S2/c17-12-5-6-14(11-9-18-8-7-10(11)12)20-16-19-13-3-1-2-4-15(13)21-16/h1-9H,17H2
InChIKeyUPNRXTCBWVDTGD-UHFFFAOYSA-N
XLogP4.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
8-(3-methoxyphenyl)sulfanylisoquinolin-5-amine
CID 103140873
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine
CID 103141068
8-[(3-chloro-2-pyridinyl)sulfanyl]isoquinolin-5-amine
CID 103141076
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(5-aminoisoquinolin-8-yl)sulfanylethanol
CID 103140967
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
2-(1,3-benzothiazol-2-ylsulfanyl)-6-methoxypyridin-3-amine
CID 115321329
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine?
The IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine (CID 103140846) is 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine.
What is the SMILES notation for 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine?
The canonical SMILES for 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine is Nc1ccc(Sc2nc3ccccc3s2)c2cnccc12.
What is the InChIKey of 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine?
The InChIKey is UPNRXTCBWVDTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S2/c17-12-5-6-14(11-9-18-8-7-10(11)12)20-16-19-13-3-1-2-4-15(13)21-16/h1-9H,17H2.
What are the key properties of 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine?
8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine has a molecular weight of 309.42 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine is sourced from PubChem (CID 103140846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).