2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid

C17H12N2O4S — CID 6086663

IUPAC2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
SMILESC#CCN1C(=O)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O
InChIInChI=1S/C17H12N2O4S/c1-2-7-19-16(22)14(24-17(19)23)8-11-9-18(10-15(20)21)13-6-4-3-5-12(11)13/h1,3-6,8-9H,7,10H2,(H,20,21)/b14-8-
InChIKeyRNXKVUCQJXZJQZ-ZSOIEALJSA-N
MW340.36 g/mol
LogP2.40
Rot. Bonds4

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

2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid (PubChem CID 6086663) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
PubChem CID6086663
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
SMILESC#CCN1C(=O)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O
InChIInChI=1S/C17H12N2O4S/c1-2-7-19-16(22)14(24-17(19)23)8-11-9-18(10-15(20)21)13-6-4-3-5-12(11)13/h1,3-6,8-9H,7,10H2,(H,20,21)/b14-8-
InChIKeyRNXKVUCQJXZJQZ-ZSOIEALJSA-N
XLogP2.40
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
N-(4-chlorophenyl)-2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 6183694
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
(5Z)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126142258
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258
2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 21376997
(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2289286
2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 5227121
2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 126148231
(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126146559
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323
(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1265471

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid (CID 6086663) is 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid is C#CCN1C(=O)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O.
What is the InChIKey of 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?
The InChIKey is RNXKVUCQJXZJQZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-2-7-19-16(22)14(24-17(19)23)8-11-9-18(10-15(20)21)13-6-4-3-5-12(11)13/h1,3-6,8-9H,7,10H2,(H,20,21)/b14-8-.
What are the key properties of 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid?
2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid has a molecular weight of 340.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 6086663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).