2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

C19H14BrN3O4S — CID 126132598

IUPAC2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21)NCc1ccco1
InChIInChI=1S/C19H14BrN3O4S/c20-12-3-4-15-14(7-12)11(6-16-18(25)22-19(26)28-16)9-23(15)10-17(24)21-8-13-2-1-5-27-13/h1-7,9H,8,10H2,(H,21,24)(H,22,25,26)/b16-6-
InChIKeyOJVNFKHFQPGLJB-SOFYXZRVSA-N
MW460.31 g/mol
LogP3.64
Rot. Bonds5

About 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 126132598) has the molecular formula C19H14BrN3O4S and a molecular weight of 460.31 g/mol. Its IUPAC name is 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID126132598
Molecular FormulaC19H14BrN3O4S
Molecular Weight460.31 g/mol
Exact Mass458.99
IUPAC Name2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21)NCc1ccco1
InChIInChI=1S/C19H14BrN3O4S/c20-12-3-4-15-14(7-12)11(6-16-18(25)22-19(26)28-16)9-23(15)10-17(24)21-8-13-2-1-5-27-13/h1-7,9H,8,10H2,(H,21,24)(H,22,25,26)/b16-6-
InChIKeyOJVNFKHFQPGLJB-SOFYXZRVSA-N
XLogP3.64
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 53.64
H-Bond Donors ≤ 52
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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Related Compounds

2-[5-bromo-3-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126142431
N-(furan-2-ylmethyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 1321903
2-[5-bromo-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126135837
2-[5-bromo-3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126142684
N-[(4-chlorophenyl)methyl]-2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 57489786
2-[5-bromo-3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126128899
N-(furan-2-ylmethyl)-2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 1417203
2-[5-bromo-3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126142790
N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126154647
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126133648
2-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 3143630
2-[5-bromo-3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126155418

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 126132598) is 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is O=C(Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21)NCc1ccco1.
What is the InChIKey of 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is OJVNFKHFQPGLJB-SOFYXZRVSA-N. The full InChI is InChI=1S/C19H14BrN3O4S/c20-12-3-4-15-14(7-12)11(6-16-18(25)22-19(26)28-16)9-23(15)10-17(24)21-8-13-2-1-5-27-13/h1-7,9H,8,10H2,(H,21,24)(H,22,25,26)/b16-6-.
What are the key properties of 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 460.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 126132598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).