1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione

C21H20ClN5O3S — CID 118945477

IUPAC1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione
SMILESCCc1nc2ccc(Nc3nc(=O)n(CCO)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C21H20ClN5O3S/c1-2-18-24-16-8-7-15(11-17(16)31-18)23-19-25-20(29)26(9-10-28)21(30)27(19)12-13-3-5-14(22)6-4-13/h3-8,11,28H,2,9-10,12H2,1H3,(H,23,25,29)
InChIKeyDBAPCJGRVQGMJI-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.01
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione (PubChem CID 118945477) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione
PubChem CID118945477
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione
SMILESCCc1nc2ccc(Nc3nc(=O)n(CCO)c(=O)n3Cc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C21H20ClN5O3S/c1-2-18-24-16-8-7-15(11-17(16)31-18)23-19-25-20(29)26(9-10-28)21(30)27(19)12-13-3-5-14(22)6-4-13/h3-8,11,28H,2,9-10,12H2,1H3,(H,23,25,29)
InChIKeyDBAPCJGRVQGMJI-UHFFFAOYSA-N
XLogP3.01
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione (CID 118945477) is 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione is CCc1nc2ccc(Nc3nc(=O)n(CCO)c(=O)n3Cc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione?
The InChIKey is DBAPCJGRVQGMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-2-18-24-16-8-7-15(11-17(16)31-18)23-19-25-20(29)26(9-10-28)21(30)27(19)12-13-3-5-14(22)6-4-13/h3-8,11,28H,2,9-10,12H2,1H3,(H,23,25,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione has a molecular weight of 457.94 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).