2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

C15H16ClN3O2S3 — CID 2682441

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1
InChIInChI=1S/C15H16ClN3O2S3/c16-12-3-1-11(2-4-12)9-22-14-17-18-15(24-14)23-10-13(20)19-5-7-21-8-6-19/h1-4H,5-10H2
InChIKeyCSLOXHWEWVCGJC-UHFFFAOYSA-N
MW401.97 g/mol
LogP3.43
Rot. Bonds6

About 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 2682441) has the molecular formula C15H16ClN3O2S3 and a molecular weight of 401.97 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID2682441
Molecular FormulaC15H16ClN3O2S3
Molecular Weight401.97 g/mol
Exact Mass401.01
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1
InChIInChI=1S/C15H16ClN3O2S3/c16-12-3-1-11(2-4-12)9-22-14-17-18-15(24-14)23-10-13(20)19-5-7-21-8-6-19/h1-4H,5-10H2
InChIKeyCSLOXHWEWVCGJC-UHFFFAOYSA-N
XLogP3.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 2682441) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCOCC1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is CSLOXHWEWVCGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S3/c16-12-3-1-11(2-4-12)9-22-14-17-18-15(24-14)23-10-13(20)19-5-7-21-8-6-19/h1-4H,5-10H2.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 401.97 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 2682441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).