tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate

C24H27N5O4S — CID 89100362

About tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate

tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate (PubChem CID 89100362) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate
• PubChem CID: 89100362
• Molecular Formula: C24H27N5O4S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.18
• IUPAC Name: tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate
• SMILES: CCNC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)OC(C)(C)C)c2)c(=O)n1CC)C#N
• InChI: InChI=1S/C24H27N5O4S/c1-6-26-21(30)16(15-25)13-20-29(7-2)22(31)19(34-20)11-12-27-17-9-8-10-18(14-17)28-23(32)33-24(3,4)5/h8-10,12,14,27H,6-7H2,1-5H3,(H,26,30)(H,28,32)
• InChIKey: MQUCSPUOLJBUIL-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 125.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate (CID 89100362) is tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate is CCNC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)OC(C)(C)C)c2)c(=O)n1CC)C#N.

What is the InChIKey of tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate?

The InChIKey is MQUCSPUOLJBUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-6-26-21(30)16(15-25)13-20-29(7-2)22(31)19(34-20)11-12-27-17-9-8-10-18(14-17)28-23(32)33-24(3,4)5/h8-10,12,14,27H,6-7H2,1-5H3,(H,26,30)(H,28,32).

What are the key properties of tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate?

tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate has a molecular weight of 481.58 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[2-cyano-3-(ethylamino)-3-oxoprop-1-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]phenyl]carbamate is sourced from PubChem (CID 89100362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).