tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate

C27H33N3O4S — CID 86610849

About tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate (PubChem CID 86610849) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
• PubChem CID: 86610849
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
• SMILES: Cc1ccc(-c2c(C=C3SC(=O)NC3=O)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H33N3O4S/c1-15(2)12-21-20(14-28-25(32)34-27(5,6)7)23(18-10-8-16(3)9-11-18)19(17(4)29-21)13-22-24(31)30-26(33)35-22/h8-11,13,15H,12,14H2,1-7H3,(H,28,32)(H,30,31,33)
• InChIKey: NWNLCRATASDLJC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate (CID 86610849) is tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate is Cc1ccc(-c2c(C=C3SC(=O)NC3=O)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?

The InChIKey is NWNLCRATASDLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-15(2)12-21-20(14-28-25(32)34-27(5,6)7)23(18-10-8-16(3)9-11-18)19(17(4)29-21)13-22-24(31)30-26(33)35-22/h8-11,13,15H,12,14H2,1-7H3,(H,28,32)(H,30,31,33).

What are the key properties of tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate?

tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 495.65 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 86610849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).