4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C23H16BrN3O2S2 — CID 4582795

IUPAC4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H16BrN3O2S2/c24-19-12-6-15(7-13-19)14-30-23-27-26-22(31-23)25-21(29)18-10-8-17(9-11-18)20(28)16-4-2-1-3-5-16/h1-13H,14H2,(H,25,26,29)
InChIKeyKEOQIHSEBRCKEU-UHFFFAOYSA-N
MW510.44 g/mol
LogP6.08
Rot. Bonds7

About 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4582795) has the molecular formula C23H16BrN3O2S2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4582795
Molecular FormulaC23H16BrN3O2S2
Molecular Weight510.44 g/mol
Exact Mass508.99
IUPAC Name4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H16BrN3O2S2/c24-19-12-6-15(7-13-19)14-30-23-27-26-22(31-23)25-21(29)18-10-8-17(9-11-18)20(28)16-4-2-1-3-5-16/h1-13H,14H2,(H,25,26,29)
InChIKeyKEOQIHSEBRCKEU-UHFFFAOYSA-N
XLogP6.08
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 4582795) is 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KEOQIHSEBRCKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O2S2/c24-19-12-6-15(7-13-19)14-30-23-27-26-22(31-23)25-21(29)18-10-8-17(9-11-18)20(28)16-4-2-1-3-5-16/h1-13H,14H2,(H,25,26,29).
What are the key properties of 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 510.44 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4582795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).