2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate

C30H24Cl2N4O4S — CID 11192770

IUPAC2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(C)(c1nc(-c2ccccc2)c(C(=O)OCCc2ccccc2)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C30H24Cl2N4O4S/c1-30(2,24-21(31)15-20(16-22(24)32)36-29(39)34-23(37)17-33-36)28-35-25(19-11-7-4-8-12-19)26(41-28)27(38)40-14-13-18-9-5-3-6-10-18/h3-12,15-17H,13-14H2,1-2H3,(H,34,37,39)
InChIKeyWQZDOPPAAWCMDI-UHFFFAOYSA-N
MW607.52 g/mol
LogP6.08
Rot. Bonds8

About 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate

2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 11192770) has the molecular formula C30H24Cl2N4O4S and a molecular weight of 607.52 g/mol. Its IUPAC name is 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID11192770
Molecular FormulaC30H24Cl2N4O4S
Molecular Weight607.52 g/mol
Exact Mass606.09
IUPAC Name2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(C)(c1nc(-c2ccccc2)c(C(=O)OCCc2ccccc2)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C30H24Cl2N4O4S/c1-30(2,24-21(31)15-20(16-22(24)32)36-29(39)34-23(37)17-33-36)28-35-25(19-11-7-4-8-12-19)26(41-28)27(38)40-14-13-18-9-5-3-6-10-18/h3-12,15-17H,13-14H2,1-2H3,(H,34,37,39)
InChIKeyWQZDOPPAAWCMDI-UHFFFAOYSA-N
XLogP6.08
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 11192770) is 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate is CC(C)(c1nc(-c2ccccc2)c(C(=O)OCCc2ccccc2)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is WQZDOPPAAWCMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N4O4S/c1-30(2,24-21(31)15-20(16-22(24)32)36-29(39)34-23(37)17-33-36)28-35-25(19-11-7-4-8-12-19)26(41-28)27(38)40-14-13-18-9-5-3-6-10-18/h3-12,15-17H,13-14H2,1-2H3,(H,34,37,39).
What are the key properties of 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 607.52 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propan-2-yl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 11192770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).