2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole

C14H18N2OS — CID 114795968

IUPAC2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole
SMILESc1ccc2sc(COCCC3CCNC3)nc2c1
InChIInChI=1S/C14H18N2OS/c1-2-4-13-12(3-1)16-14(18-13)10-17-8-6-11-5-7-15-9-11/h1-4,11,15H,5-10H2
InChIKeyORYDBXNOTBMARM-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.81
Rot. Bonds5

About 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole

2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole (PubChem CID 114795968) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole
PubChem CID114795968
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole
SMILESc1ccc2sc(COCCC3CCNC3)nc2c1
InChIInChI=1S/C14H18N2OS/c1-2-4-13-12(3-1)16-14(18-13)10-17-8-6-11-5-7-15-9-11/h1-4,11,15H,5-10H2
InChIKeyORYDBXNOTBMARM-UHFFFAOYSA-N
XLogP2.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 62372647
2-(2-pyrrolidin-3-ylethoxymethyl)-3H-quinazolin-4-one
CID 136767078
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
2-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]-1,3-benzothiazole
CID 162737709
N-(1,3-benzothiazol-2-ylmethyl)-1-piperidin-3-ylmethanamine
CID 80553613
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
2-methyl-4-(2-pyrrolidin-3-ylethoxymethyl)-1,3-thiazole
CID 114796190
2-(2-piperidin-3-ylethylsulfanyl)-1,3-benzothiazole
CID 62358217
1-phenyl-3-(2-pyrrolidin-3-ylethoxymethyl)pyrazole
CID 114796055
[2-(1,3-benzothiazol-2-ylmethoxymethyl)cyclopentyl]methanamine
CID 104631430
2-(pyrrolidin-3-ylmethoxymethyl)quinoline
CID 46941556

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole (CID 114795968) is 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole is c1ccc2sc(COCCC3CCNC3)nc2c1.
What is the InChIKey of 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole?
The InChIKey is ORYDBXNOTBMARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-4-13-12(3-1)16-14(18-13)10-17-8-6-11-5-7-15-9-11/h1-4,11,15H,5-10H2.
What are the key properties of 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole?
2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole has a molecular weight of 262.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole is sourced from PubChem (CID 114795968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).