methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate

C18H14ClN3O4S — CID 174222344

IUPACmethyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc(CNC(=O)N3CSc4cnccc43)oc12
InChIInChI=1S/C18H14ClN3O4S/c1-25-17(23)13-6-11(19)4-10-5-12(26-16(10)13)7-21-18(24)22-9-27-15-8-20-3-2-14(15)22/h2-6,8H,7,9H2,1H3,(H,21,24)
InChIKeyNZONPMXXWLSPLZ-UHFFFAOYSA-N
MW403.85 g/mol
LogP4.05
Rot. Bonds3

About methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate

methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate (PubChem CID 174222344) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate
PubChem CID174222344
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC Namemethyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc(CNC(=O)N3CSc4cnccc43)oc12
InChIInChI=1S/C18H14ClN3O4S/c1-25-17(23)13-6-11(19)4-10-5-12(26-16(10)13)7-21-18(24)22-9-27-15-8-20-3-2-14(15)22/h2-6,8H,7,9H2,1H3,(H,21,24)
InChIKeyNZONPMXXWLSPLZ-UHFFFAOYSA-N
XLogP4.05
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate with MolForge

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Related Compounds

methyl 5-chloro-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;methyl 4-methylpyridine-3-carboxylate
CID 175764930
methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate
CID 164866738
methyl 5-chloro-2-methyl-1-benzofuran-7-carboxylate
CID 15832151
methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
CID 11701778
methyl 5-methyl-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
CID 164866719
[(2R)-1-methoxypropan-2-yl] 2-[[[(E)-3-amino-2-pyrimidin-2-ylprop-2-enoyl]amino]methyl]-5-chloro-1-benzofuran-7-carboxylate
CID 171409945
[(2R)-1-methoxypropan-2-yl] 5-chloro-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 164866793
methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate
CID 164866482
methyl 5-chloro-2-(2,4-dichlorophenyl)-1-benzofuran-7-carboxylate
CID 59225569
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 6-chloro-2-methoxy-8-[(pyridin-3-ylcarbamoylamino)methyl]quinoline-3-carboxylate
CID 71077473
methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate
CID 164866425

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate (CID 174222344) is methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate is COC(=O)c1cc(Cl)cc2cc(CNC(=O)N3CSc4cnccc43)oc12.
What is the InChIKey of methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is NZONPMXXWLSPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-25-17(23)13-6-11(19)4-10-5-12(26-16(10)13)7-21-18(24)22-9-27-15-8-20-3-2-14(15)22/h2-6,8H,7,9H2,1H3,(H,21,24).
What are the key properties of methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 403.85 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 174222344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).