4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide

C17H13BrClN3O3S — CID 55407800

IUPAC4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1cc(Br)c[nH]1
InChIInChI=1S/C17H13BrClN3O3S/c18-11-8-13(21-9-11)15(23)20-5-6-22-16(24)14(26-17(22)25)7-10-1-3-12(19)4-2-10/h1-4,7-9,21H,5-6H2,(H,20,23)/b14-7-
InChIKeyRITIWGPFPVJWAE-AUWJEWJLSA-N
MW454.73 g/mol
LogP3.90
Rot. Bonds5

About 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 55407800) has the molecular formula C17H13BrClN3O3S and a molecular weight of 454.73 g/mol. Its IUPAC name is 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID55407800
Molecular FormulaC17H13BrClN3O3S
Molecular Weight454.73 g/mol
Exact Mass452.95
IUPAC Name4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1cc(Br)c[nH]1
InChIInChI=1S/C17H13BrClN3O3S/c18-11-8-13(21-9-11)15(23)20-5-6-22-16(24)14(26-17(22)25)7-10-1-3-12(19)4-2-10/h1-4,7-9,21H,5-6H2,(H,20,23)/b14-7-
InChIKeyRITIWGPFPVJWAE-AUWJEWJLSA-N
XLogP3.90
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide (CID 55407800) is 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is RITIWGPFPVJWAE-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H13BrClN3O3S/c18-11-8-13(21-9-11)15(23)20-5-6-22-16(24)14(26-17(22)25)7-10-1-3-12(19)4-2-10/h1-4,7-9,21H,5-6H2,(H,20,23)/b14-7-.
What are the key properties of 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 454.73 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55407800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).