About tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate
tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate (PubChem CID 139669957) has the molecular formula C27H27ClN4O5S
and a molecular weight of 555.06 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate |
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| PubChem CID | 139669957 |
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| Molecular Formula | C27H27ClN4O5S |
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| Molecular Weight | 555.06 g/mol |
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| Exact Mass | 554.14 |
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| IUPAC Name | tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(C(=O)C=C2S/C(=N\C(=O)c3ccccc3Cl)N(c3ccccc3)C2=O)CC1 |
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| InChI | InChI=1S/C27H27ClN4O5S/c1-27(2,3)37-26(36)31-15-13-30(14-16-31)22(33)17-21-24(35)32(18-9-5-4-6-10-18)25(38-21)29-23(34)19-11-7-8-12-20(19)28/h4-12,17H,13-16H2,1-3H3/b21-17?,29-25- |
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| InChIKey | VJEHZWHCJBOBII-CUYHQIFLSA-N |
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| XLogP | 4.58 |
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| TPSA | 99.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.06 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 0 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate (CID 139669957) is tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C=C2S/C(=N\C(=O)c3ccccc3Cl)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate?
The InChIKey is VJEHZWHCJBOBII-CUYHQIFLSA-N. The full InChI is InChI=1S/C27H27ClN4O5S/c1-27(2,3)37-26(36)31-15-13-30(14-16-31)22(33)17-21-24(35)32(18-9-5-4-6-10-18)25(38-21)29-23(34)19-11-7-8-12-20(19)28/h4-12,17H,13-16H2,1-3H3/b21-17?,29-25-.
What are the key properties of tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate has a molecular weight of 555.06 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(2-chlorobenzoyl)imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 139669957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).