N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide

C24H21BrN4O3S2 — CID 126174779

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126174779) has the molecular formula C24H21BrN4O3S2 and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
• PubChem CID: 126174779
• Molecular Formula: C24H21BrN4O3S2
• Molecular Weight: 557.50 g/mol
• Exact Mass: 556.02
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
• SMILES: O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C24H21BrN4O3S2/c25-18-8-5-16(6-9-18)20-14-34-23(26-20)27-21(30)12-29-24(33)32-22(28-29)13-31-19-10-7-15-3-1-2-4-17(15)11-19/h5-11,14H,1-4,12-13H2,(H,26,27,30)
• InChIKey: MZAQQPAXRXHOER-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide (CID 126174779) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide is O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?

The InChIKey is MZAQQPAXRXHOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O3S2/c25-18-8-5-16(6-9-18)20-14-34-23(26-20)27-21(30)12-29-24(33)32-22(28-29)13-31-19-10-7-15-3-1-2-4-17(15)11-19/h5-11,14H,1-4,12-13H2,(H,26,27,30).

What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide?

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 557.50 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126174779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).