methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate

C10H10N2O2S — CID 84788633

IUPACmethyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate
SMILESCOC(=O)c1nc2cc(CN)ccc2s1
InChIInChI=1S/C10H10N2O2S/c1-14-10(13)9-12-7-4-6(5-11)2-3-8(7)15-9/h2-4H,5,11H2,1H3
InChIKeyABCAOOHLAKQUAP-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.54
Rot. Bonds2

About methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate

methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate (PubChem CID 84788633) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate
PubChem CID84788633
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Namemethyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate
SMILESCOC(=O)c1nc2cc(CN)ccc2s1
InChIInChI=1S/C10H10N2O2S/c1-14-10(13)9-12-7-4-6(5-11)2-3-8(7)15-9/h2-4H,5,11H2,1H3
InChIKeyABCAOOHLAKQUAP-UHFFFAOYSA-N
XLogP1.54
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-1,3-benzothiazole-2-carboxylic acid
CID 84780174
methyl 2-(2-amino-1,3-benzothiazol-5-yl)acetate
CID 59519154
(2-tert-butyl-1,3-benzothiazol-5-yl)methanamine
CID 82286426
methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
CID 11222409
methyl 5-(aminomethyl)-1-methylbenzimidazole-2-carboxylate
CID 84786620
methyl [1,3]thiazolo[5,4-c]pyridine-2-carboxylate
CID 83387319
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
methyl 6-amino-[1,3]thiazolo[4,5-b]pyridine-2-carboxylate
CID 76850392
methyl 5-fluoro-[1,3]thiazolo[4,5-b]pyridine-2-carboxylate
CID 76850391
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
methyl 6-(aminomethyl)-1-benzofuran-2-carboxylate
CID 84778259
[4-(5-methoxy-1,3-benzothiazol-2-yl)phenyl]methanamine
CID 170352699

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate (CID 84788633) is methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate is COC(=O)c1nc2cc(CN)ccc2s1.
What is the InChIKey of methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate?
The InChIKey is ABCAOOHLAKQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-14-10(13)9-12-7-4-6(5-11)2-3-8(7)15-9/h2-4H,5,11H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate?
methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate has a molecular weight of 222.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 84788633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).