1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol

C14H16BrN3O2S2 — CID 75417307

IUPAC1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCOCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S2/c15-11-3-1-2-10(8-11)12(19)9-21-14-17-16-13(22-14)18-4-6-20-7-5-18/h1-3,8,12,19H,4-7,9H2
InChIKeyAADRTSOQXGADID-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.96
Rot. Bonds5

About 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol

1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (PubChem CID 75417307) has the molecular formula C14H16BrN3O2S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
PubChem CID75417307
Molecular FormulaC14H16BrN3O2S2
Molecular Weight402.34 g/mol
Exact Mass400.99
IUPAC Name1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCOCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S2/c15-11-3-1-2-10(8-11)12(19)9-21-14-17-16-13(22-14)18-4-6-20-7-5-18/h1-3,8,12,19H,4-7,9H2
InChIKeyAADRTSOQXGADID-UHFFFAOYSA-N
XLogP2.96
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (CID 75417307) is 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is OC(CSc1nnc(N2CCOCC2)s1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The InChIKey is AADRTSOQXGADID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S2/c15-11-3-1-2-10(8-11)12(19)9-21-14-17-16-13(22-14)18-4-6-20-7-5-18/h1-3,8,12,19H,4-7,9H2.
What are the key properties of 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol has a molecular weight of 402.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is sourced from PubChem (CID 75417307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).