methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate

C20H20N4O4S — CID 170036682

IUPACmethyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(N3CC(CO)C3)sc2cc1NC(=O)c1cccc(C)n1
InChIInChI=1S/C20H20N4O4S/c1-11-4-3-5-14(21-11)18(26)22-15-7-17-16(6-13(15)19(27)28-2)23-20(29-17)24-8-12(9-24)10-25/h3-7,12,25H,8-10H2,1-2H3,(H,22,26)
InChIKeyXDAYFOWXFVWISJ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate

methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate (PubChem CID 170036682) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate
PubChem CID170036682
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Namemethyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(N3CC(CO)C3)sc2cc1NC(=O)c1cccc(C)n1
InChIInChI=1S/C20H20N4O4S/c1-11-4-3-5-14(21-11)18(26)22-15-7-17-16(6-13(15)19(27)28-2)23-20(29-17)24-8-12(9-24)10-25/h3-7,12,25H,8-10H2,1-2H3,(H,22,26)
InChIKeyXDAYFOWXFVWISJ-UHFFFAOYSA-N
XLogP2.47
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
CID 156503880
methanol;methyl 2-cyclohexyl-6-(pyridine-2-carbonylamino)-1,3-benzothiazole-5-carboxylate
CID 156794747
N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167191884
N-[5-methoxy-2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 156530561
N-[5-methoxy-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 156530165
methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 4-methyl-3-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32642709
methyl 2-fluoro-5-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32709892
methyl 2-[(2-morpholin-4-yl-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 46261528
2-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]acetic acid
CID 118172746
6-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 31809959
methyl 4-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 31703569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate (CID 170036682) is methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate is COC(=O)c1cc2nc(N3CC(CO)C3)sc2cc1NC(=O)c1cccc(C)n1.
What is the InChIKey of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate?
The InChIKey is XDAYFOWXFVWISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-11-4-3-5-14(21-11)18(26)22-15-7-17-16(6-13(15)19(27)28-2)23-20(29-17)24-8-12(9-24)10-25/h3-7,12,25H,8-10H2,1-2H3,(H,22,26).
What are the key properties of methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate?
methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-6-[(6-methylpyridine-2-carbonyl)amino]-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 170036682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).