1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione

C23H24ClN5O4S — CID 130278209

About 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione (PubChem CID 130278209) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione
• PubChem CID: 130278209
• Molecular Formula: C23H24ClN5O4S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.12
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione
• SMILES: Cc1nc2ccc(Nc3nc(=O)n(CCC(CO)CO)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
• InChI: InChI=1S/C23H24ClN5O4S/c1-14-25-19-7-6-18(10-20(19)34-14)26-21-27-22(32)28(9-8-16(12-30)13-31)23(33)29(21)11-15-2-4-17(24)5-3-15/h2-7,10,16,30-31H,8-9,11-13H2,1H3,(H,26,27,32)
• InChIKey: OEGFPRQKZIFWNV-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 122.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione (CID 130278209) is 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione is Cc1nc2ccc(Nc3nc(=O)n(CCC(CO)CO)c(=O)n3Cc3ccc(Cl)cc3)cc2s1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione?

The InChIKey is OEGFPRQKZIFWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-14-25-19-7-6-18(10-20(19)34-14)26-21-27-22(32)28(9-8-16(12-30)13-31)23(33)29(21)11-15-2-4-17(24)5-3-15/h2-7,10,16,30-31H,8-9,11-13H2,1H3,(H,26,27,32).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione?

1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione has a molecular weight of 502.00 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130278209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).