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

C14H16BrN3OS2 — CID 75416884

IUPAC1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3OS2/c15-11-5-3-4-10(8-11)12(19)9-20-14-17-16-13(21-14)18-6-1-2-7-18/h3-5,8,12,19H,1-2,6-7,9H2
InChIKeyBVFWUOVJHRHMJP-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.73
Rot. Bonds5

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

1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (PubChem CID 75416884) has the molecular formula C14H16BrN3OS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
PubChem CID75416884
Molecular FormulaC14H16BrN3OS2
Molecular Weight386.34 g/mol
Exact Mass384.99
IUPAC Name1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol
SMILESOC(CSc1nnc(N2CCCC2)s1)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3OS2/c15-11-5-3-4-10(8-11)12(19)9-20-14-17-16-13(21-14)18-6-1-2-7-18/h3-5,8,12,19H,1-2,6-7,9H2
InChIKeyBVFWUOVJHRHMJP-UHFFFAOYSA-N
XLogP3.73
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol (CID 75416884) is 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is OC(CSc1nnc(N2CCCC2)s1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
The InChIKey is BVFWUOVJHRHMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS2/c15-11-5-3-4-10(8-11)12(19)9-20-14-17-16-13(21-14)18-6-1-2-7-18/h3-5,8,12,19H,1-2,6-7,9H2.
What are the key properties of 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol?
1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol has a molecular weight of 386.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanol is sourced from PubChem (CID 75416884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).