[(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium

C12H20N3O2S+ — CID 140917547

IUPAC[(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium
SMILESCC1CCCC(NC(=O)C[C@@H]2SC(=[NH2+])NC2=O)C1
InChIInChI=1S/C12H19N3O2S/c1-7-3-2-4-8(5-7)14-10(16)6-9-11(17)15-12(13)18-9/h7-9H,2-6H2,1H3,(H,14,16)(H2,13,15,17)/p+1/t7?,8?,9-/m0/s1
InChIKeyYHAMOJDSTVFAGW-HACHORDNSA-O
MW270.38 g/mol
LogP-0.58
Rot. Bonds3

About [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium

[(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium (PubChem CID 140917547) has the molecular formula C12H20N3O2S+ and a molecular weight of 270.38 g/mol. Its IUPAC name is [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium.

Molecular Properties

Compound Name[(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium
PubChem CID140917547
Molecular FormulaC12H20N3O2S+
Molecular Weight270.38 g/mol
Exact Mass270.13
IUPAC Name[(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium
SMILESCC1CCCC(NC(=O)C[C@@H]2SC(=[NH2+])NC2=O)C1
InChIInChI=1S/C12H19N3O2S/c1-7-3-2-4-8(5-7)14-10(16)6-9-11(17)15-12(13)18-9/h7-9H,2-6H2,1H3,(H,14,16)(H2,13,15,17)/p+1/t7?,8?,9-/m0/s1
InChIKeyYHAMOJDSTVFAGW-HACHORDNSA-O
XLogP-0.58
TPSA83.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium?
The IUPAC name of [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium (CID 140917547) is [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium.
What is the SMILES notation for [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium?
The canonical SMILES for [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium is CC1CCCC(NC(=O)C[C@@H]2SC(=[NH2+])NC2=O)C1.
What is the InChIKey of [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium?
The InChIKey is YHAMOJDSTVFAGW-HACHORDNSA-O. The full InChI is InChI=1S/C12H19N3O2S/c1-7-3-2-4-8(5-7)14-10(16)6-9-11(17)15-12(13)18-9/h7-9H,2-6H2,1H3,(H,14,16)(H2,13,15,17)/p+1/t7?,8?,9-/m0/s1.
What are the key properties of [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium?
[(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium has a molecular weight of 270.38 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]azanium is sourced from PubChem (CID 140917547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).