[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium

C17H16Cl2N3O2S+ — CID 8551689

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1cc(-c2cccs2)on1
InChIInChI=1S/C17H15Cl2N3O2S/c1-22(9-12-8-15(24-21-12)16-3-2-6-25-16)10-17(23)20-11-4-5-13(18)14(19)7-11/h2-8H,9-10H2,1H3,(H,20,23)/p+1
InChIKeyGHCWHBLTWGDDOZ-UHFFFAOYSA-O
MW397.31 g/mol
LogP3.36
Rot. Bonds6

About [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium

[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium (PubChem CID 8551689) has the molecular formula C17H16Cl2N3O2S+ and a molecular weight of 397.31 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium
PubChem CID8551689
Molecular FormulaC17H16Cl2N3O2S+
Molecular Weight397.31 g/mol
Exact Mass396.03
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1cc(-c2cccs2)on1
InChIInChI=1S/C17H15Cl2N3O2S/c1-22(9-12-8-15(24-21-12)16-3-2-6-25-16)10-17(23)20-11-4-5-13(18)14(19)7-11/h2-8H,9-10H2,1H3,(H,20,23)/p+1
InChIKeyGHCWHBLTWGDDOZ-UHFFFAOYSA-O
XLogP3.36
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium (CID 8551689) is [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium is C[NH+](CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1cc(-c2cccs2)on1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
The InChIKey is GHCWHBLTWGDDOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-22(9-12-8-15(24-21-12)16-3-2-6-25-16)10-17(23)20-11-4-5-13(18)14(19)7-11/h2-8H,9-10H2,1H3,(H,20,23)/p+1.
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium?
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium has a molecular weight of 397.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium is sourced from PubChem (CID 8551689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).