4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one

C13H18N2O2S — CID 168663252

IUPAC4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H18N2O2S/c16-8-9-5-13(17)15(6-9)7-12-14-10-3-1-2-4-11(10)18-12/h9,16H,1-8H2
InChIKeyIXERROMEQOIEMJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.36
Rot. Bonds3

About 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one

4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one (PubChem CID 168663252) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
PubChem CID168663252
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C13H18N2O2S/c16-8-9-5-13(17)15(6-9)7-12-14-10-3-1-2-4-11(10)18-12/h9,16H,1-8H2
InChIKeyIXERROMEQOIEMJ-UHFFFAOYSA-N
XLogP1.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702985
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709435
(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 95309842
1-[(4-ethylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 106900848
4-(hydroxymethyl)-1-[(4-iodophenyl)methyl]pyrrolidin-2-one
CID 168663170
1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899420
(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56706732
2-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 138377712
(3S)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 95125789
(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 51590916
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
4-(hydroxymethyl)-1-(imidazo[1,2-a]pyridin-6-ylmethyl)pyrrolidin-2-one
CID 168663176

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one (CID 168663252) is 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one is O=C1CC(CO)CN1Cc1nc2c(s1)CCCC2.
What is the InChIKey of 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is IXERROMEQOIEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-8-9-5-13(17)15(6-9)7-12-14-10-3-1-2-4-11(10)18-12/h9,16H,1-8H2.
What are the key properties of 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one?
4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 266.37 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168663252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).