[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

C26H25N5O3S2 — CID 3525465

About [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate

[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 3525465) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
• PubChem CID: 3525465
• Molecular Formula: C26H25N5O3S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.14
• IUPAC Name: [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
• SMILES: Nc1nnc(SCC(=O)OCC(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)s1
• InChI: InChI=1S/C26H25N5O3S2/c27-25-28-29-26(36-25)35-16-22(33)34-15-21(32)31-24(18-10-5-2-6-11-18)20-13-7-12-19(23(20)30-31)14-17-8-3-1-4-9-17/h1-6,8-11,14,20,24H,7,12-13,15-16H2,(H2,27,28)
• InChIKey: WQCSPVGHKVVZDO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 110.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?

The IUPAC name of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 3525465) is [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

What is the SMILES notation for [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?

The canonical SMILES for [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is Nc1nnc(SCC(=O)OCC(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)s1.

What is the InChIKey of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?

The InChIKey is WQCSPVGHKVVZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S2/c27-25-28-29-26(36-25)35-16-22(33)34-15-21(32)31-24(18-10-5-2-6-11-18)20-13-7-12-19(23(20)30-31)14-17-8-3-1-4-9-17/h1-6,8-11,14,20,24H,7,12-13,15-16H2,(H2,27,28).

What are the key properties of [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?

[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 519.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3525465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).