N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide

C18H15N3O3S — CID 86267105

IUPACN-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC(O)(CNC(=O)c1ccc2nsnc2c1)c1cc2ccccc2o1
InChIInChI=1S/C18H15N3O3S/c1-18(23,16-9-11-4-2-3-5-15(11)24-16)10-19-17(22)12-6-7-13-14(8-12)21-25-20-13/h2-9,23H,10H2,1H3,(H,19,22)
InChIKeyKUCTWCUXUNRSQJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.08
Rot. Bonds4

About N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 86267105) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID86267105
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC(O)(CNC(=O)c1ccc2nsnc2c1)c1cc2ccccc2o1
InChIInChI=1S/C18H15N3O3S/c1-18(23,16-9-11-4-2-3-5-15(11)24-16)10-19-17(22)12-6-7-13-14(8-12)21-25-20-13/h2-9,23H,10H2,1H3,(H,19,22)
InChIKeyKUCTWCUXUNRSQJ-UHFFFAOYSA-N
XLogP3.08
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 86267105) is N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide is CC(O)(CNC(=O)c1ccc2nsnc2c1)c1cc2ccccc2o1.
What is the InChIKey of N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is KUCTWCUXUNRSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-18(23,16-9-11-4-2-3-5-15(11)24-16)10-19-17(22)12-6-7-13-14(8-12)21-25-20-13/h2-9,23H,10H2,1H3,(H,19,22).
What are the key properties of N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 86267105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).