2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid

C25H18N2O4S — CID 21376997

IUPAC2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c2ccccc21
InChIInChI=1S/C25H18N2O4S/c28-23(29)15-26-13-18(20-10-3-4-11-21(20)26)12-22-24(30)27(25(31)32-22)14-17-8-5-7-16-6-1-2-9-19(16)17/h1-13H,14-15H2,(H,28,29)/b22-12+
InChIKeyKIAVPXNNMKVHSH-WSDLNYQXSA-N
MW442.50 g/mol
LogP5.12
Rot. Bonds5

About 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid

2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 21376997) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
PubChem CID21376997
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c2ccccc21
InChIInChI=1S/C25H18N2O4S/c28-23(29)15-26-13-18(20-10-3-4-11-21(20)26)12-22-24(30)27(25(31)32-22)14-17-8-5-7-16-6-1-2-9-19(16)17/h1-13H,14-15H2,(H,28,29)/b22-12+
InChIKeyKIAVPXNNMKVHSH-WSDLNYQXSA-N
XLogP5.12
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 21377194
2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6086663
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
2-[3-[(Z)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126134108
N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126261300
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126385784
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126152179
(5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230569
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126138712
2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 126148231
2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355
2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126359695

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid (CID 21376997) is 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
The InChIKey is KIAVPXNNMKVHSH-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18N2O4S/c28-23(29)15-26-13-18(20-10-3-4-11-21(20)26)12-22-24(30)27(25(31)32-22)14-17-8-5-7-16-6-1-2-9-19(16)17/h1-13H,14-15H2,(H,28,29)/b22-12+.
What are the key properties of 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid?
2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 442.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 21376997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).