2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid

C23H20N2O5S — CID 145432963

IUPAC2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCCCc3ccccc3)c3ccccc32)C1=O
InChIInChI=1S/C23H20N2O5S/c26-18(27)14-25-22(29)20(31-23(25)30)19-16-11-4-5-12-17(16)24(21(19)28)13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12H,6-7,10,13-14H2,(H,26,27)/b20-19-
InChIKeyMKSQKSOAJDBSFX-VXPUYCOJSA-N
MW436.49 g/mol
LogP3.55
Rot. Bonds7

About 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 145432963) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID145432963
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCCCc3ccccc3)c3ccccc32)C1=O
InChIInChI=1S/C23H20N2O5S/c26-18(27)14-25-22(29)20(31-23(25)30)19-16-11-4-5-12-17(16)24(21(19)28)13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12H,6-7,10,13-14H2,(H,26,27)/b20-19-
InChIKeyMKSQKSOAJDBSFX-VXPUYCOJSA-N
XLogP3.55
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 145432963) is 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C2\C(=O)N(CCCCc3ccccc3)c3ccccc32)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MKSQKSOAJDBSFX-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-18(27)14-25-22(29)20(31-23(25)30)19-16-11-4-5-12-17(16)24(21(19)28)13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12H,6-7,10,13-14H2,(H,26,27)/b20-19-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 436.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 145432963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).