tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate

C25H23ClN4O3S — CID 135428847

About tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate (PubChem CID 135428847) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate
• PubChem CID: 135428847
• Molecular Formula: C25H23ClN4O3S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.12
• IUPAC Name: tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Cl)c(/N=C2/NC(=O)/C(=C\c3ccc4ncccc4c3)S2)c1
• InChI: InChI=1S/C25H23ClN4O3S/c1-25(2,3)33-24(32)28-14-16-6-8-18(26)20(12-16)29-23-30-22(31)21(34-23)13-15-7-9-19-17(11-15)5-4-10-27-19/h4-13H,14H2,1-3H3,(H,28,32)(H,29,30,31)/b21-13+
• InChIKey: UVZODIPKAATACU-FYJGNVAPSA-N
• XLogP: 5.80
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate (CID 135428847) is tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Cl)c(/N=C2/NC(=O)/C(=C\c3ccc4ncccc4c3)S2)c1.

What is the InChIKey of tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate?

The InChIKey is UVZODIPKAATACU-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-25(2,3)33-24(32)28-14-16-6-8-18(26)20(12-16)29-23-30-22(31)21(34-23)13-15-7-9-19-17(11-15)5-4-10-27-19/h4-13H,14H2,1-3H3,(H,28,32)(H,29,30,31)/b21-13+.

What are the key properties of tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate?

tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate has a molecular weight of 495.00 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 135428847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).