[3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide

C16H15N3OS — CID 162669043

IUPAC[3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCc1ccc(-c2ccc(CN3CCS/C3=N\C#N)o2)cc1
InChIInChI=1S/C16H15N3OS/c1-12-2-4-13(5-3-12)15-7-6-14(20-15)10-19-8-9-21-16(19)18-11-17/h2-7H,8-10H2,1H3/b18-16-
InChIKeyGTILUEUPRTUKDD-VLGSPTGOSA-N
MW297.38 g/mol
LogP3.64
Rot. Bonds3

About [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide

[3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 162669043) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID162669043
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name[3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCc1ccc(-c2ccc(CN3CCS/C3=N\C#N)o2)cc1
InChIInChI=1S/C16H15N3OS/c1-12-2-4-13(5-3-12)15-7-6-14(20-15)10-19-8-9-21-16(19)18-11-17/h2-7H,8-10H2,1H3/b18-16-
InChIKeyGTILUEUPRTUKDD-VLGSPTGOSA-N
XLogP3.64
TPSA52.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide (CID 162669043) is [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide is Cc1ccc(-c2ccc(CN3CCS/C3=N\C#N)o2)cc1.
What is the InChIKey of [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is GTILUEUPRTUKDD-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-2-4-13(5-3-12)15-7-6-14(20-15)10-19-8-9-21-16(19)18-11-17/h2-7H,8-10H2,1H3/b18-16-.
What are the key properties of [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
[3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 297.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(4-methylphenyl)furan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 162669043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).