2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

C27H23Cl2N5O4 — CID 163896916

IUPAC2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESC=N[C@@](O)(Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)c1=O)c1ccccc1
InChIInChI=1S/C27H23Cl2N5O4/c1-30-27(38,19-8-3-2-4-9-19)17-33-24(35)16-32-34(26(33)37)20-11-12-23(29)21(15-20)25(36)31-14-13-18-7-5-6-10-22(18)28/h2-12,15-16,38H,1,13-14,17H2,(H,31,36)/t27-/m1/s1
InChIKeyQGLFPOXLSNXDHJ-HHHXNRCGSA-N
MW552.42 g/mol
LogP3.22
Rot. Bonds9

About 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 163896916) has the molecular formula C27H23Cl2N5O4 and a molecular weight of 552.42 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID163896916
Molecular FormulaC27H23Cl2N5O4
Molecular Weight552.42 g/mol
Exact Mass551.11
IUPAC Name2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESC=N[C@@](O)(Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)c1=O)c1ccccc1
InChIInChI=1S/C27H23Cl2N5O4/c1-30-27(38,19-8-3-2-4-9-19)17-33-24(35)16-32-34(26(33)37)20-11-12-23(29)21(15-20)25(36)31-14-13-18-7-5-6-10-22(18)28/h2-12,15-16,38H,1,13-14,17H2,(H,31,36)/t27-/m1/s1
InChIKeyQGLFPOXLSNXDHJ-HHHXNRCGSA-N
XLogP3.22
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 163896916) is 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is C=N[C@@](O)(Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)c1=O)c1ccccc1.
What is the InChIKey of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is QGLFPOXLSNXDHJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4/c1-30-27(38,19-8-3-2-4-9-19)17-33-24(35)16-32-34(26(33)37)20-11-12-23(29)21(15-20)25(36)31-14-13-18-7-5-6-10-22(18)28/h2-12,15-16,38H,1,13-14,17H2,(H,31,36)/t27-/m1/s1.
What are the key properties of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 552.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 163896916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).