1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride

C23H23ClN4O2S — CID 22283136

About 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride

1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride (PubChem CID 22283136) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride
• PubChem CID: 22283136
• Molecular Formula: C23H23ClN4O2S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.12
• IUPAC Name: 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride
• SMILES: CCN(C(=O)N(C)c1nc2c(OC)ccc(-c3ccccc3)c2s1)c1ccncc1.Cl
• InChI: InChI=1S/C23H22N4O2S.ClH/c1-4-27(17-12-14-24-15-13-17)23(28)26(2)22-25-20-19(29-3)11-10-18(21(20)30-22)16-8-6-5-7-9-16;/h5-15H,4H2,1-3H3;1H
• InChIKey: YXPBGYOWPVQMJA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride?

The IUPAC name of 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride (CID 22283136) is 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride.

What is the SMILES notation for 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride?

The canonical SMILES for 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride is CCN(C(=O)N(C)c1nc2c(OC)ccc(-c3ccccc3)c2s1)c1ccncc1.Cl.

What is the InChIKey of 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride?

The InChIKey is YXPBGYOWPVQMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.ClH/c1-4-27(17-12-14-24-15-13-17)23(28)26(2)22-25-20-19(29-3)11-10-18(21(20)30-22)16-8-6-5-7-9-16;/h5-15H,4H2,1-3H3;1H.

What are the key properties of 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride?

1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride has a molecular weight of 454.98 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-3-methyl-1-pyridin-4-ylurea;hydrochloride is sourced from PubChem (CID 22283136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).