2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde

C20H19ClN2O2S — CID 58494069

IUPAC2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde
SMILESCc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C20H19ClN2O2S/c1-12(2)25-18-8-7-15(11-17(18)21)19-22-23-20(26-19)16-6-4-5-14(9-10-24)13(16)3/h4-8,10-12H,9H2,1-3H3
InChIKeyICBLUEGSZWJYIA-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.36
Rot. Bonds6

About 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde

2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde (PubChem CID 58494069) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde
PubChem CID58494069
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde
SMILESCc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C20H19ClN2O2S/c1-12(2)25-18-8-7-15(11-17(18)21)19-22-23-20(26-19)16-6-4-5-14(9-10-24)13(16)3/h4-8,10-12H,9H2,1-3H3
InChIKeyICBLUEGSZWJYIA-UHFFFAOYSA-N
XLogP5.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?
The IUPAC name of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde (CID 58494069) is 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?
The canonical SMILES for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde is Cc1c(CC=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?
The InChIKey is ICBLUEGSZWJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-12(2)25-18-8-7-15(11-17(18)21)19-22-23-20(26-19)16-6-4-5-14(9-10-24)13(16)3/h4-8,10-12H,9H2,1-3H3.
What are the key properties of 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde?
2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde has a molecular weight of 386.90 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]acetaldehyde is sourced from PubChem (CID 58494069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).