2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid

C19H23N3O4S — CID 87386531

IUPAC2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccccc2/C=C2\SC(=O)NC2=O)CCN1C(=O)O
InChIInChI=1S/C19H23N3O4S/c1-19(2,3)15-11-21(8-9-22(15)18(25)26)13-7-5-4-6-12(13)10-14-16(23)20-17(24)27-14/h4-7,10,15H,8-9,11H2,1-3H3,(H,25,26)(H,20,23,24)/b14-10-
InChIKeyRRRCBJKJJKWSAO-UVTDQMKNSA-N
MW389.48 g/mol
LogP3.23
Rot. Bonds2

About 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 87386531) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid
PubChem CID87386531
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccccc2/C=C2\SC(=O)NC2=O)CCN1C(=O)O
InChIInChI=1S/C19H23N3O4S/c1-19(2,3)15-11-21(8-9-22(15)18(25)26)13-7-5-4-6-12(13)10-14-16(23)20-17(24)27-14/h4-7,10,15H,8-9,11H2,1-3H3,(H,25,26)(H,20,23,24)/b14-10-
InChIKeyRRRCBJKJJKWSAO-UVTDQMKNSA-N
XLogP3.23
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid (CID 87386531) is 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2ccccc2/C=C2\SC(=O)NC2=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is RRRCBJKJJKWSAO-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-19(2,3)15-11-21(8-9-22(15)18(25)26)13-7-5-4-6-12(13)10-14-16(23)20-17(24)27-14/h4-7,10,15H,8-9,11H2,1-3H3,(H,25,26)(H,20,23,24)/b14-10-.
What are the key properties of 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87386531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).