methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

C15H15N3O2S — CID 79413256

IUPACmethyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2nc3ccccc3s2)[nH]1
InChIInChI=1S/C15H15N3O2S/c1-20-15(19)12-7-6-10(17-12)8-16-9-14-18-11-4-2-3-5-13(11)21-14/h2-7,16-17H,8-9H2,1H3
InChIKeyDHMWYWYJKJTHSK-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.70
Rot. Bonds5

About methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79413256) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79413256
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Namemethyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2nc3ccccc3s2)[nH]1
InChIInChI=1S/C15H15N3O2S/c1-20-15(19)12-7-6-10(17-12)8-16-9-14-18-11-4-2-3-5-13(11)21-14/h2-7,16-17H,8-9H2,1H3
InChIKeyDHMWYWYJKJTHSK-UHFFFAOYSA-N
XLogP2.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1,3-benzothiazol-2-ylmethylamino)methyl]furan-2-carboxylate
CID 43425041
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-yl)methanamine
CID 28665164
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
CID 102543994

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79413256) is methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCc2nc3ccccc3s2)[nH]1.
What is the InChIKey of methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is DHMWYWYJKJTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-20-15(19)12-7-6-10(17-12)8-16-9-14-18-11-4-2-3-5-13(11)21-14/h2-7,16-17H,8-9H2,1H3.
What are the key properties of methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79413256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).