methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate

C15H16N2O4S — CID 138012151

IUPACmethyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)c2cc3c(o2)CCCC3)s1
InChIInChI=1S/C15H16N2O4S/c1-20-15(19)12-7-16-13(22-12)8-17-14(18)11-6-9-4-2-3-5-10(9)21-11/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyVSRZXWAENKIEJK-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate

methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate (PubChem CID 138012151) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate
PubChem CID138012151
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)c2cc3c(o2)CCCC3)s1
InChIInChI=1S/C15H16N2O4S/c1-20-15(19)12-7-16-13(22-12)8-17-14(18)11-6-9-4-2-3-5-10(9)21-11/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyVSRZXWAENKIEJK-UHFFFAOYSA-N
XLogP2.33
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate (CID 138012151) is methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(CNC(=O)c2cc3c(o2)CCCC3)s1.
What is the InChIKey of methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is VSRZXWAENKIEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-20-15(19)12-7-16-13(22-12)8-17-14(18)11-6-9-4-2-3-5-10(9)21-11/h6-7H,2-5,8H2,1H3,(H,17,18).
What are the key properties of methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate?
methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5,6,7-tetrahydro-1-benzofuran-2-carbonylamino)methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 138012151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).