methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate

C12H14N2O2S2 — CID 43617648

IUPACmethyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1cc2nc(C)sc2cc1N
InChIInChI=1S/C12H14N2O2S2/c1-7-14-9-6-10(8(13)5-11(9)18-7)17-4-3-12(15)16-2/h5-6H,3-4,13H2,1-2H3
InChIKeyBYAOHKFDHHHJLN-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.84
Rot. Bonds4

About methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate

methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate (PubChem CID 43617648) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate
PubChem CID43617648
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Namemethyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1cc2nc(C)sc2cc1N
InChIInChI=1S/C12H14N2O2S2/c1-7-14-9-6-10(8(13)5-11(9)18-7)17-4-3-12(15)16-2/h5-6H,3-4,13H2,1-2H3
InChIKeyBYAOHKFDHHHJLN-UHFFFAOYSA-N
XLogP2.84
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate
CID 43618254
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 80885615
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol
CID 106434522
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
CID 106153751
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-tert-butylacetamide
CID 115355967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate (CID 43617648) is methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate is COC(=O)CCSc1cc2nc(C)sc2cc1N.
What is the InChIKey of methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The InChIKey is BYAOHKFDHHHJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-7-14-9-6-10(8(13)5-11(9)18-7)17-4-3-12(15)16-2/h5-6H,3-4,13H2,1-2H3.
What are the key properties of methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate has a molecular weight of 282.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 43617648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).