2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine

C14H18N2O2S2 — CID 104520109

IUPAC2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18N2O2S2/c15-10(13-7-3-4-8-20(13,17)18)9-14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10,13H,3-4,7-9,15H2
InChIKeyQTPKZRFPVMQTCP-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.13
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine

2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine (PubChem CID 104520109) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
PubChem CID104520109
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESNC(Cc1nc2ccccc2s1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18N2O2S2/c15-10(13-7-3-4-8-20(13,17)18)9-14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10,13H,3-4,7-9,15H2
InChIKeyQTPKZRFPVMQTCP-UHFFFAOYSA-N
XLogP2.13
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643
2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104520107
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 104520090
2-(5-chlorothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115841541
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973
2-(2-chloro-4-cyclopentylbutyl)-1,3-benzothiazole
CID 66460945
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopentyl)ethanol
CID 107186155

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine (CID 104520109) is 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine is NC(Cc1nc2ccccc2s1)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
The InChIKey is QTPKZRFPVMQTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c15-10(13-7-3-4-8-20(13,17)18)9-14-16-11-5-1-2-6-12(11)19-14/h1-2,5-6,10,13H,3-4,7-9,15H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine?
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine has a molecular weight of 310.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine is sourced from PubChem (CID 104520109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).