2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide

C23H21ClN6O5S — CID 118945728

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cn1c(=O)nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c1=O)NCCO
InChIInChI=1S/C23H21ClN6O5S/c24-16-3-1-15(2-4-16)13-29-20(28-21(33)30(23(29)34)14-19(32)25-9-11-31)27-17-5-7-18(8-6-17)35-22-26-10-12-36-22/h1-8,10,12,31H,9,11,13-14H2,(H,25,32)(H,27,28,33)
InChIKeyDKIRTXBTUYGYOP-UHFFFAOYSA-N
MW528.98 g/mol
LogP2.21
Rot. Bonds10

About 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 118945728) has the molecular formula C23H21ClN6O5S and a molecular weight of 528.98 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID118945728
Molecular FormulaC23H21ClN6O5S
Molecular Weight528.98 g/mol
Exact Mass528.10
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cn1c(=O)nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c1=O)NCCO
InChIInChI=1S/C23H21ClN6O5S/c24-16-3-1-15(2-4-16)13-29-20(28-21(33)30(23(29)34)14-19(32)25-9-11-31)27-17-5-7-18(8-6-17)35-22-26-10-12-36-22/h1-8,10,12,31H,9,11,13-14H2,(H,25,32)(H,27,28,33)
InChIKeyDKIRTXBTUYGYOP-UHFFFAOYSA-N
XLogP2.21
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide (CID 118945728) is 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide is O=C(Cn1c(=O)nc(Nc2ccc(Oc3nccs3)cc2)n(Cc2ccc(Cl)cc2)c1=O)NCCO.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is DKIRTXBTUYGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O5S/c24-16-3-1-15(2-4-16)13-29-20(28-21(33)30(23(29)34)14-19(32)25-9-11-31)27-17-5-7-18(8-6-17)35-22-26-10-12-36-22/h1-8,10,12,31H,9,11,13-14H2,(H,25,32)(H,27,28,33).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 528.98 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[4-(1,3-thiazol-2-yloxy)anilino]-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 118945728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).