5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole

C14H14Cl2N2O2S — CID 129386091

IUPAC5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole
SMILESClc1cccc([C@H](O[C@H]2CCCCO2)c2nsc(Cl)n2)c1
InChIInChI=1S/C14H14Cl2N2O2S/c15-10-5-3-4-9(8-10)12(13-17-14(16)21-18-13)20-11-6-1-2-7-19-11/h3-5,8,11-12H,1-2,6-7H2/t11-,12-/m0/s1
InChIKeyZSMFSWAKIQQKDP-RYUDHWBXSA-N
MW345.25 g/mol
LogP4.48
Rot. Bonds4

About 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole

5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole (PubChem CID 129386091) has the molecular formula C14H14Cl2N2O2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole
PubChem CID129386091
Molecular FormulaC14H14Cl2N2O2S
Molecular Weight345.25 g/mol
Exact Mass344.02
IUPAC Name5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole
SMILESClc1cccc([C@H](O[C@H]2CCCCO2)c2nsc(Cl)n2)c1
InChIInChI=1S/C14H14Cl2N2O2S/c15-10-5-3-4-9(8-10)12(13-17-14(16)21-18-13)20-11-6-1-2-7-19-11/h3-5,8,11-12H,1-2,6-7H2/t11-,12-/m0/s1
InChIKeyZSMFSWAKIQQKDP-RYUDHWBXSA-N
XLogP4.48
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole (CID 129386091) is 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole is Clc1cccc([C@H](O[C@H]2CCCCO2)c2nsc(Cl)n2)c1.
What is the InChIKey of 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole?
The InChIKey is ZSMFSWAKIQQKDP-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2S/c15-10-5-3-4-9(8-10)12(13-17-14(16)21-18-13)20-11-6-1-2-7-19-11/h3-5,8,11-12H,1-2,6-7H2/t11-,12-/m0/s1.
What are the key properties of 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole?
5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole has a molecular weight of 345.25 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 129386091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).