N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide

C20H29N3O3S2 — CID 9475103

IUPACN'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide
SMILESO=C(CCCCN1C(=O)CSC1=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29N3O3S2/c24-16(3-1-2-4-23-18(26)12-28-19(23)27)21-22-17(25)11-20-8-13-5-14(9-20)7-15(6-13)10-20/h13-15H,1-12H2,(H,21,24)(H,22,25)
InChIKeySVHFZVUMVJYLCP-UHFFFAOYSA-N
MW423.60 g/mol
LogP2.77
Rot. Bonds7

About N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide

N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide (PubChem CID 9475103) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide
PubChem CID9475103
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC NameN'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide
SMILESO=C(CCCCN1C(=O)CSC1=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29N3O3S2/c24-16(3-1-2-4-23-18(26)12-28-19(23)27)21-22-17(25)11-20-8-13-5-14(9-20)7-15(6-13)10-20/h13-15H,1-12H2,(H,21,24)(H,22,25)
InChIKeySVHFZVUMVJYLCP-UHFFFAOYSA-N
XLogP2.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide (CID 9475103) is N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide is O=C(CCCCN1C(=O)CSC1=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide?
The InChIKey is SVHFZVUMVJYLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c24-16(3-1-2-4-23-18(26)12-28-19(23)27)21-22-17(25)11-20-8-13-5-14(9-20)7-15(6-13)10-20/h13-15H,1-12H2,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide?
N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide has a molecular weight of 423.60 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide is sourced from PubChem (CID 9475103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).