methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate

C13H14N2O3S — CID 156503880

IUPACmethyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(N3CC(CO)C3)nc2c1
InChIInChI=1S/C13H14N2O3S/c1-18-12(17)9-2-3-11-10(4-9)14-13(19-11)15-5-8(6-15)7-16/h2-4,8,16H,5-7H2,1H3
InChIKeyFLMKEUANIKYUPM-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate

methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate (PubChem CID 156503880) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
PubChem CID156503880
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(N3CC(CO)C3)nc2c1
InChIInChI=1S/C13H14N2O3S/c1-18-12(17)9-2-3-11-10(4-9)14-13(19-11)15-5-8(6-15)7-16/h2-4,8,16H,5-7H2,1H3
InChIKeyFLMKEUANIKYUPM-UHFFFAOYSA-N
XLogP1.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate
CID 170036682
methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 167841074
methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate
CID 154773094
methyl 2-[5-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzothiazole-5-carboxylate
CID 166271303
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)azetidine-3-carboxamide
CID 121128671
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-prop-2-enylazetidine-3-carboxamide
CID 121128670
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-5-carboxamide
CID 118618806
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
methyl 2-(1-acetamidoethyl)-1,3-benzothiazole-5-carboxylate
CID 67015928
1-(5-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 121128686
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate (CID 156503880) is methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate is COC(=O)c1ccc2sc(N3CC(CO)C3)nc2c1.
What is the InChIKey of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate?
The InChIKey is FLMKEUANIKYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-18-12(17)9-2-3-11-10(4-9)14-13(19-11)15-5-8(6-15)7-16/h2-4,8,16H,5-7H2,1H3.
What are the key properties of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate?
methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 156503880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).