acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole

C23H23Cl2NO3S — CID 142365867

IUPACacetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole
SMILESCC(=O)O.Cc1sc(-c2ccc(Cl)c(Cl)c2)nc1CCOc1ccc2c(c1)CCC2
InChIInChI=1S/C21H19Cl2NOS.C2H4O2/c1-13-20(24-21(26-13)16-6-8-18(22)19(23)12-16)9-10-25-17-7-5-14-3-2-4-15(14)11-17;1-2(3)4/h5-8,11-12H,2-4,9-10H2,1H3;1H3,(H,3,4)
InChIKeyHGQQNHPPBAWVNJ-UHFFFAOYSA-N
MW464.41 g/mol
LogP6.63
Rot. Bonds5

About acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole

acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole (PubChem CID 142365867) has the molecular formula C23H23Cl2NO3S and a molecular weight of 464.41 g/mol. Its IUPAC name is acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Nameacetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole
PubChem CID142365867
Molecular FormulaC23H23Cl2NO3S
Molecular Weight464.41 g/mol
Exact Mass463.08
IUPAC Nameacetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole
SMILESCC(=O)O.Cc1sc(-c2ccc(Cl)c(Cl)c2)nc1CCOc1ccc2c(c1)CCC2
InChIInChI=1S/C21H19Cl2NOS.C2H4O2/c1-13-20(24-21(26-13)16-6-8-18(22)19(23)12-16)9-10-25-17-7-5-14-3-2-4-15(14)11-17;1-2(3)4/h5-8,11-12H,2-4,9-10H2,1H3;1H3,(H,3,4)
InChIKeyHGQQNHPPBAWVNJ-UHFFFAOYSA-N
XLogP6.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole?
The IUPAC name of acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole (CID 142365867) is acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole?
The canonical SMILES for acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole is CC(=O)O.Cc1sc(-c2ccc(Cl)c(Cl)c2)nc1CCOc1ccc2c(c1)CCC2.
What is the InChIKey of acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole?
The InChIKey is HGQQNHPPBAWVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NOS.C2H4O2/c1-13-20(24-21(26-13)16-6-8-18(22)19(23)12-16)9-10-25-17-7-5-14-3-2-4-15(14)11-17;1-2(3)4/h5-8,11-12H,2-4,9-10H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole?
acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole has a molecular weight of 464.41 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(3,4-dichlorophenyl)-4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 142365867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).