6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one

C12H11N3O2S — CID 82090470

IUPAC6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3csc(CN)n3)ccc21
InChIInChI=1S/C12H11N3O2S/c1-15-9-3-2-7(4-10(9)17-12(15)16)8-6-18-11(5-13)14-8/h2-4,6H,5,13H2,1H3
InChIKeyFCSWUYBGNNNLHI-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.71
Rot. Bonds2

About 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one

6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82090470) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID82090470
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3csc(CN)n3)ccc21
InChIInChI=1S/C12H11N3O2S/c1-15-9-3-2-7(4-10(9)17-12(15)16)8-6-18-11(5-13)14-8/h2-4,6H,5,13H2,1H3
InChIKeyFCSWUYBGNNNLHI-UHFFFAOYSA-N
XLogP1.71
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-amino-1,3-thiazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 28913193
5-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-dimethylbenzimidazol-2-one
CID 96680068
6-(2-hydrazinyl-1,3-thiazol-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116967996
N-[[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]methyl]morpholine-4-carboxamide
CID 110351049
6-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
CID 154843667
3-methyl-6-[2-(3-methylanilino)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-one
CID 47092547
6-(2,6-dimethylpyrimidin-4-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116896986
3-methyl-6-[4-(methylamino)-1,3-thiazol-2-yl]-1,3-benzoxazol-2-one
CID 116864462
[4-(1-methylpyrrol-3-yl)-1,3-thiazol-2-yl]methanamine
CID 82281663
3-methyl-6-(2-oxo-3H-1,3-thiazol-4-yl)-1,3-benzoxazol-2-one
CID 116966116
6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde
CID 116857786
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 112813687

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one (CID 82090470) is 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(-c3csc(CN)n3)ccc21.
What is the InChIKey of 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is FCSWUYBGNNNLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-15-9-3-2-7(4-10(9)17-12(15)16)8-6-18-11(5-13)14-8/h2-4,6H,5,13H2,1H3.
What are the key properties of 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 261.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82090470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).