ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C16H13BrN2O5S — CID 3003980

IUPACethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C2/C(=O)N(C)c3ccc(Br)cc32)C1=O
InChIInChI=1S/C16H13BrN2O5S/c1-3-24-11(20)7-19-15(22)13(25-16(19)23)12-9-6-8(17)4-5-10(9)18(2)14(12)21/h4-6H,3,7H2,1-2H3/b13-12+
InChIKeyJYMKZQIUYUTLNA-OUKQBFOZSA-N
MW425.26 g/mol
LogP2.40
Rot. Bonds3

About ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 3003980) has the molecular formula C16H13BrN2O5S and a molecular weight of 425.26 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID3003980
Molecular FormulaC16H13BrN2O5S
Molecular Weight425.26 g/mol
Exact Mass423.97
IUPAC Nameethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C2/C(=O)N(C)c3ccc(Br)cc32)C1=O
InChIInChI=1S/C16H13BrN2O5S/c1-3-24-11(20)7-19-15(22)13(25-16(19)23)12-9-6-8(17)4-5-10(9)18(2)14(12)21/h4-6H,3,7H2,1-2H3/b13-12+
InChIKeyJYMKZQIUYUTLNA-OUKQBFOZSA-N
XLogP2.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
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 ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 3003980) is ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C2/C(=O)N(C)c3ccc(Br)cc32)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JYMKZQIUYUTLNA-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H13BrN2O5S/c1-3-24-11(20)7-19-15(22)13(25-16(19)23)12-9-6-8(17)4-5-10(9)18(2)14(12)21/h4-6H,3,7H2,1-2H3/b13-12+.
What are the key properties of ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 425.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 3003980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).