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

C20H19ClN2O2S — CID 58494009

IUPAC3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde
SMILESCCc1c(C=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C20H19ClN2O2S/c1-4-15-14(11-24)6-5-7-16(15)20-23-22-19(26-20)13-8-9-18(17(21)10-13)25-12(2)3/h5-12H,4H2,1-3H3
InChIKeyUEDNTXHVTWYLEP-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.69
Rot. Bonds6

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

3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde (PubChem CID 58494009) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde.

Molecular Properties

Compound Name3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde
PubChem CID58494009
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde
SMILESCCc1c(C=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C20H19ClN2O2S/c1-4-15-14(11-24)6-5-7-16(15)20-23-22-19(26-20)13-8-9-18(17(21)10-13)25-12(2)3/h5-12H,4H2,1-3H3
InChIKeyUEDNTXHVTWYLEP-UHFFFAOYSA-N
XLogP5.69
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 ≤ 55.69
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 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde?
The IUPAC name of 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde (CID 58494009) is 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde.
What is the SMILES notation for 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde?
The canonical SMILES for 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde is CCc1c(C=O)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde?
The InChIKey is UEDNTXHVTWYLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-4-15-14(11-24)6-5-7-16(15)20-23-22-19(26-20)13-8-9-18(17(21)10-13)25-12(2)3/h5-12H,4H2,1-3H3.
What are the key properties of 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde?
3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde has a molecular weight of 386.90 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbenzaldehyde is sourced from PubChem (CID 58494009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).