methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate

C15H14N2O3S — CID 43425041

IUPACmethyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCc1nc2ccccc2s1
InChIInChI=1S/C15H14N2O3S/c1-19-15(18)14-10(6-7-20-14)8-16-9-13-17-11-4-2-3-5-12(11)21-13/h2-7,16H,8-9H2,1H3
InChIKeyVWEUNJOLJPKCOC-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.97
Rot. Bonds5

About methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate

methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate (PubChem CID 43425041) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate
PubChem CID43425041
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namemethyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCc1nc2ccccc2s1
InChIInChI=1S/C15H14N2O3S/c1-19-15(18)14-10(6-7-20-14)8-16-9-13-17-11-4-2-3-5-12(11)21-13/h2-7,16H,8-9H2,1H3
InChIKeyVWEUNJOLJPKCOC-UHFFFAOYSA-N
XLogP2.97
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79413256
N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-yl)methanamine
CID 28665164
N-[[3-(1,3-benzothiazol-2-ylmethyl)furan-2-yl]methyl]ethanamine
CID 106887601
4-[(1,3-benzothiazol-2-ylmethylamino)methyl]benzene-1,3-diol
CID 28665229
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
CID 63332859
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate (CID 43425041) is methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNCc1nc2ccccc2s1.
What is the InChIKey of methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate?
The InChIKey is VWEUNJOLJPKCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-19-15(18)14-10(6-7-20-14)8-16-9-13-17-11-4-2-3-5-12(11)21-13/h2-7,16H,8-9H2,1H3.
What are the key properties of methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate?
methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43425041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).