2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one

C17H25N3OS — CID 143467983

IUPAC2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCC/C=C\C(=N/C)C1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O
InChIInChI=1S/C17H25N3OS/c1-4-5-6-14(18-3)17(2)15(21)20-16(22-17)19-13-10-11-7-8-12(13)9-11/h5-6,11-13H,4,7-10H2,1-3H3,(H,19,20,21)/b6-5-,18-14+/t11-,12?,13+,17?/m1/s1
InChIKeyXGTIUKHBRQOVDX-LBFMOKQISA-N
MW319.47 g/mol
LogP3.19
Rot. Bonds4

About 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one

2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 143467983) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID143467983
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCC/C=C\C(=N/C)C1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O
InChIInChI=1S/C17H25N3OS/c1-4-5-6-14(18-3)17(2)15(21)20-16(22-17)19-13-10-11-7-8-12(13)9-11/h5-6,11-13H,4,7-10H2,1-3H3,(H,19,20,21)/b6-5-,18-14+/t11-,12?,13+,17?/m1/s1
InChIKeyXGTIUKHBRQOVDX-LBFMOKQISA-N
XLogP3.19
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one (CID 143467983) is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one is CC/C=C\C(=N/C)C1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O.
What is the InChIKey of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is XGTIUKHBRQOVDX-LBFMOKQISA-N. The full InChI is InChI=1S/C17H25N3OS/c1-4-5-6-14(18-3)17(2)15(21)20-16(22-17)19-13-10-11-7-8-12(13)9-11/h5-6,11-13H,4,7-10H2,1-3H3,(H,19,20,21)/b6-5-,18-14+/t11-,12?,13+,17?/m1/s1.
What are the key properties of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one?
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 319.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 143467983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).