2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

C18H18N2O3S2 — CID 4552593

IUPAC2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C(=Cc2cn(C)c3ccccc23)SC1=S
InChIInChI=1S/C18H18N2O3S2/c1-3-6-14(17(22)23)20-16(21)15(25-18(20)24)9-11-10-19(2)13-8-5-4-7-12(11)13/h4-5,7-10,14H,3,6H2,1-2H3,(H,22,23)
InChIKeyPYCZSCOMVZGZHM-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.63
Rot. Bonds5

About 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 4552593) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
PubChem CID4552593
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)C(=Cc2cn(C)c3ccccc23)SC1=S
InChIInChI=1S/C18H18N2O3S2/c1-3-6-14(17(22)23)20-16(21)15(25-18(20)24)9-11-10-19(2)13-8-5-4-7-12(11)13/h4-5,7-10,14H,3,6H2,1-2H3,(H,22,23)
InChIKeyPYCZSCOMVZGZHM-UHFFFAOYSA-N
XLogP3.63
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 4552593) is 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)C(=Cc2cn(C)c3ccccc23)SC1=S.
What is the InChIKey of 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is PYCZSCOMVZGZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-3-6-14(17(22)23)20-16(21)15(25-18(20)24)9-11-10-19(2)13-8-5-4-7-12(11)13/h4-5,7-10,14H,3,6H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 374.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 4552593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).