N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H16N2O4S — CID 4604908

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4604908) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 4604908
• Molecular Formula: C22H16N2O4S
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.08
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1COc2ccccc2O1
• InChI: InChI=1S/C22H16N2O4S/c25-16-11-13(9-10-14(16)22-24-15-5-1-4-8-20(15)29-22)23-21(26)19-12-27-17-6-2-3-7-18(17)28-19/h1-11,19,25H,12H2,(H,23,26)
• InChIKey: YBTYYMMJJMOTHB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4604908) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1COc2ccccc2O1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is YBTYYMMJJMOTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-16-11-13(9-10-14(16)22-24-15-5-1-4-8-20(15)29-22)23-21(26)19-12-27-17-6-2-3-7-18(17)28-19/h1-11,19,25H,12H2,(H,23,26).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4604908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).