4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine

C14H17ClN2OS — CID 66253450

IUPAC4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine
SMILESCCCNC1COCC1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H17ClN2OS/c1-2-5-16-12-8-18-7-10(12)14-17-11-6-9(15)3-4-13(11)19-14/h3-4,6,10,12,16H,2,5,7-8H2,1H3
InChIKeyTVHKZAWXIFETMS-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.43
Rot. Bonds4

About 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine

4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine (PubChem CID 66253450) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine
PubChem CID66253450
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine
SMILESCCCNC1COCC1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H17ClN2OS/c1-2-5-16-12-8-18-7-10(12)14-17-11-6-9(15)3-4-13(11)19-14/h3-4,6,10,12,16H,2,5,7-8H2,1H3
InChIKeyTVHKZAWXIFETMS-UHFFFAOYSA-N
XLogP3.43
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine?
The IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine (CID 66253450) is 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine.
What is the SMILES notation for 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine?
The canonical SMILES for 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine is CCCNC1COCC1c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine?
The InChIKey is TVHKZAWXIFETMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-2-5-16-12-8-18-7-10(12)14-17-11-6-9(15)3-4-13(11)19-14/h3-4,6,10,12,16H,2,5,7-8H2,1H3.
What are the key properties of 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine?
4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine has a molecular weight of 296.82 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine is sourced from PubChem (CID 66253450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).