2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole

C21H21ClN2O2S — CID 66982040

IUPAC2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole
SMILESCOC=Cc1cccc(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c1C
InChIInChI=1S/C21H21ClN2O2S/c1-13(2)26-19-9-8-16(12-18(19)22)20-23-24-21(27-20)17-7-5-6-15(14(17)3)10-11-25-4/h5-13H,1-4H3
InChIKeyIBXZDJHLKUANJA-UHFFFAOYSA-N
MW400.93 g/mol
LogP6.24
Rot. Bonds6

About 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole

2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole (PubChem CID 66982040) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole
PubChem CID66982040
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole
SMILESCOC=Cc1cccc(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c1C
InChIInChI=1S/C21H21ClN2O2S/c1-13(2)26-19-9-8-16(12-18(19)22)20-23-24-21(27-20)17-7-5-6-15(14(17)3)10-11-25-4/h5-13H,1-4H3
InChIKeyIBXZDJHLKUANJA-UHFFFAOYSA-N
XLogP6.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole (CID 66982040) is 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole is COC=Cc1cccc(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c1C.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole?
The InChIKey is IBXZDJHLKUANJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-13(2)26-19-9-8-16(12-18(19)22)20-23-24-21(27-20)17-7-5-6-15(14(17)3)10-11-25-4/h5-13H,1-4H3.
What are the key properties of 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole?
2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole has a molecular weight of 400.93 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-5-[3-(2-methoxyethenyl)-2-methylphenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 66982040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).