tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate

C29H35N5O7S — CID 58796080

About tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate (PubChem CID 58796080) has the molecular formula C29H35N5O7S and a molecular weight of 597.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate
• PubChem CID: 58796080
• Molecular Formula: C29H35N5O7S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate
• SMILES: C=CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(=O)n1CC
• InChI: InChI=1S/C29H35N5O7S/c1-6-15-39-27(37)22(17-30)26-34(7-2)25(36)23(42-26)18-31-20-9-8-10-21(16-20)40-19-24(35)32-11-13-33(14-12-32)28(38)41-29(3,4)5/h6,8-10,16,18,31H,1,7,11-15,19H2,2-5H3/b23-18+,26-22-
• InChIKey: QTZXBBATWMRWKS-OWACQBMBSA-N
• XLogP: 1.64
• TPSA: 143.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate (CID 58796080) is tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate is C=CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(=O)n1CC.

What is the InChIKey of tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate?

The InChIKey is QTZXBBATWMRWKS-OWACQBMBSA-N. The full InChI is InChI=1S/C29H35N5O7S/c1-6-15-39-27(37)22(17-30)26-34(7-2)25(36)23(42-26)18-31-20-9-8-10-21(16-20)40-19-24(35)32-11-13-33(14-12-32)28(38)41-29(3,4)5/h6,8-10,16,18,31H,1,7,11-15,19H2,2-5H3/b23-18+,26-22-.

What are the key properties of tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate has a molecular weight of 597.69 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[[(E)-[(2Z)-2-(1-cyano-2-oxo-2-prop-2-enoxyethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]phenoxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 58796080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).