2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide

C24H30N2O3S2 — CID 158205954

IUPAC2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide
SMILESCCCCCCC(Cc1cccc(-c2ccc(CC3SC(=O)NC3=O)s2)c1)C(=O)NC
InChIInChI=1S/C24H30N2O3S2/c1-3-4-5-6-9-18(22(27)25-2)14-16-8-7-10-17(13-16)20-12-11-19(30-20)15-21-23(28)26-24(29)31-21/h7-8,10-13,18,21H,3-6,9,14-15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyQFVZZSMQEFZUTE-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.18
Rot. Bonds11

About 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide

2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide (PubChem CID 158205954) has the molecular formula C24H30N2O3S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide.

Molecular Properties

Compound Name2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide
PubChem CID158205954
Molecular FormulaC24H30N2O3S2
Molecular Weight458.65 g/mol
Exact Mass458.17
IUPAC Name2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide
SMILESCCCCCCC(Cc1cccc(-c2ccc(CC3SC(=O)NC3=O)s2)c1)C(=O)NC
InChIInChI=1S/C24H30N2O3S2/c1-3-4-5-6-9-18(22(27)25-2)14-16-8-7-10-17(13-16)20-12-11-19(30-20)15-21-23(28)26-24(29)31-21/h7-8,10-13,18,21H,3-6,9,14-15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyQFVZZSMQEFZUTE-UHFFFAOYSA-N
XLogP5.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide?
The IUPAC name of 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide (CID 158205954) is 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide.
What is the SMILES notation for 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide?
The canonical SMILES for 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide is CCCCCCC(Cc1cccc(-c2ccc(CC3SC(=O)NC3=O)s2)c1)C(=O)NC.
What is the InChIKey of 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide?
The InChIKey is QFVZZSMQEFZUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S2/c1-3-4-5-6-9-18(22(27)25-2)14-16-8-7-10-17(13-16)20-12-11-19(30-20)15-21-23(28)26-24(29)31-21/h7-8,10-13,18,21H,3-6,9,14-15H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide?
2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide has a molecular weight of 458.65 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]thiophen-2-yl]phenyl]methyl]-N-methyloctanamide is sourced from PubChem (CID 158205954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).