1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide

C23H27FN4O3S — CID 46491532

IUPAC1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nn1C(C)(C)C
InChIInChI=1S/C23H27FN4O3S/c1-14(2)18-13-17(26-28(18)23(3,4)5)20(29)25-10-11-27-21(30)19(32-22(27)31)12-15-8-6-7-9-16(15)24/h6-9,12-14H,10-11H2,1-5H3,(H,25,29)/b19-12-
InChIKeyAENYBSUISCFWLY-UNOMPAQXSA-N
MW458.56 g/mol
LogP4.37
Rot. Bonds6

About 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 46491532) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID46491532
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nn1C(C)(C)C
InChIInChI=1S/C23H27FN4O3S/c1-14(2)18-13-17(26-28(18)23(3,4)5)20(29)25-10-11-27-21(30)19(32-22(27)31)12-15-8-6-7-9-16(15)24/h6-9,12-14H,10-11H2,1-5H3,(H,25,29)/b19-12-
InChIKeyAENYBSUISCFWLY-UNOMPAQXSA-N
XLogP4.37
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 46491532) is 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is AENYBSUISCFWLY-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14(2)18-13-17(26-28(18)23(3,4)5)20(29)25-10-11-27-21(30)19(32-22(27)31)12-15-8-6-7-9-16(15)24/h6-9,12-14H,10-11H2,1-5H3,(H,25,29)/b19-12-.
What are the key properties of 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 46491532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).