N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde

C24H24FN3O3S — CID 162380479

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde (PubChem CID 162380479) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde.

Molecular Properties

• Compound Name: N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde
• PubChem CID: 162380479
• Molecular Formula: C24H24FN3O3S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde
• SMILES: C=O.CCOc1cc(CN(Cc2cccnc2)c2nc3c(F)cccc3s2)ccc1OC
• InChI: InChI=1S/C23H22FN3O2S.CH2O/c1-3-29-20-12-16(9-10-19(20)28-2)14-27(15-17-6-5-11-25-13-17)23-26-22-18(24)7-4-8-21(22)30-23;1-2/h4-13H,3,14-15H2,1-2H3;1H2
• InChIKey: HOVULJSRWLGDOY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde?

The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde (CID 162380479) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde.

What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde?

The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde is C=O.CCOc1cc(CN(Cc2cccnc2)c2nc3c(F)cccc3s2)ccc1OC.

What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde?

The InChIKey is HOVULJSRWLGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S.CH2O/c1-3-29-20-12-16(9-10-19(20)28-2)14-27(15-17-6-5-11-25-13-17)23-26-22-18(24)7-4-8-21(22)30-23;1-2/h4-13H,3,14-15H2,1-2H3;1H2.

What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde?

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde has a molecular weight of 453.54 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-fluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine;formaldehyde is sourced from PubChem (CID 162380479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).