methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate

C17H16ClN3O2S — CID 144559714

IUPACmethyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(Cl)cc3sc(N(C)C)nc23)n1
InChIInChI=1S/C17H16ClN3O2S/c1-21(2)17-20-15-10(7-11(18)9-14(15)24-17)8-12-5-4-6-13(19-12)16(22)23-3/h4-7,9H,8H2,1-3H3
InChIKeyAKUQGQXMHBLJIN-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.79
Rot. Bonds4

About methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate

methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate (PubChem CID 144559714) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
PubChem CID144559714
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Namemethyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(Cl)cc3sc(N(C)C)nc23)n1
InChIInChI=1S/C17H16ClN3O2S/c1-21(2)17-20-15-10(7-11(18)9-14(15)24-17)8-12-5-4-6-13(19-12)16(22)23-3/h4-7,9H,8H2,1-3H3
InChIKeyAKUQGQXMHBLJIN-UHFFFAOYSA-N
XLogP3.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-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 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
CID 144559669
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 6-[(5-fluoro-2,3-dimethylphenyl)methyl]pyridine-2-carboxylate
CID 144559796
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903905
methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44929036
methyl 6-[[methyl-[3-(methylamino)propyl]amino]methyl]pyridine-2-carboxylate
CID 106905121
methyl 6-[[4-chloro-2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate
CID 155153757
methyl 6-[[6-chloro-2-(4-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
CID 123259065
methyl 6-chloro-8-iodoquinoline-2-carboxylate
CID 107629381
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate (CID 144559714) is methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cc2cc(Cl)cc3sc(N(C)C)nc23)n1.
What is the InChIKey of methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
The InChIKey is AKUQGQXMHBLJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-21(2)17-20-15-10(7-11(18)9-14(15)24-17)8-12-5-4-6-13(19-12)16(22)23-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-chloro-2-(dimethylamino)-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 144559714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).