4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide

C19H26N2O2S2 — CID 143386380

IUPAC4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide
SMILESC=C1SC(=S)N(CCCC(=O)NC23CCCC4CC(CC4C2)C3)C1=O
InChIInChI=1S/C19H26N2O2S2/c1-12-17(23)21(18(24)25-12)7-3-5-16(22)20-19-6-2-4-14-8-13(10-19)9-15(14)11-19/h13-15H,1-11H2,(H,20,22)
InChIKeyWSVMNRLJYKKDFJ-UHFFFAOYSA-N
MW378.56 g/mol
LogP3.62
Rot. Bonds5

About 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide

4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide (PubChem CID 143386380) has the molecular formula C19H26N2O2S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide.

Molecular Properties

Compound Name4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide
PubChem CID143386380
Molecular FormulaC19H26N2O2S2
Molecular Weight378.56 g/mol
Exact Mass378.14
IUPAC Name4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide
SMILESC=C1SC(=S)N(CCCC(=O)NC23CCCC4CC(CC4C2)C3)C1=O
InChIInChI=1S/C19H26N2O2S2/c1-12-17(23)21(18(24)25-12)7-3-5-16(22)20-19-6-2-4-14-8-13(10-19)9-15(14)11-19/h13-15H,1-11H2,(H,20,22)
InChIKeyWSVMNRLJYKKDFJ-UHFFFAOYSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8R)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1R,3S,4R,6R,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide
CID 99664099
4-[(5E)-4-oxo-5-[4-oxo-3-[4-oxo-4-[[(1S,3R,6S,8S)-1-tricyclo[4.3.1.03,8]decanyl]amino]butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(1S,3R,4S,6S,8S)-4-tricyclo[4.3.1.03,8]decanyl]butanamide
CID 124834526
N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 4760263
N-(1-adamantyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2851912
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantyl)butanamide
CID 8835238
N-cyclopentyl-4-[(5E)-5-[3-[4-(cyclopentylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6201434
N-(1-adamantyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759241
N-(1-adamantyl)-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203646
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
N-(1-adamantyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204561
N-(1-adamantyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 7344319
N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 2886039

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide?
The IUPAC name of 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide (CID 143386380) is 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide.
What is the SMILES notation for 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide?
The canonical SMILES for 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide is C=C1SC(=S)N(CCCC(=O)NC23CCCC4CC(CC4C2)C3)C1=O.
What is the InChIKey of 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide?
The InChIKey is WSVMNRLJYKKDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S2/c1-12-17(23)21(18(24)25-12)7-3-5-16(22)20-19-6-2-4-14-8-13(10-19)9-15(14)11-19/h13-15H,1-11H2,(H,20,22).
What are the key properties of 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide?
4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide has a molecular weight of 378.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(7-tricyclo[5.3.1.03,9]undecanyl)butanamide is sourced from PubChem (CID 143386380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).