2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C17H13NO4S2 — CID 10689821

IUPAC2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc2ccccc2cc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C17H13NO4S2/c1-22-13-7-11-5-3-2-4-10(11)6-12(13)8-14-16(21)18(9-15(19)20)17(23)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-8-
InChIKeyMNBVQOJQBVDYIF-ZSOIEALJSA-N
MW359.43 g/mol
LogP3.13
Rot. Bonds4

About 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 10689821) has the molecular formula C17H13NO4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID10689821
Molecular FormulaC17H13NO4S2
Molecular Weight359.43 g/mol
Exact Mass359.03
IUPAC Name2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc2ccccc2cc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C17H13NO4S2/c1-22-13-7-11-5-3-2-4-10(11)6-12(13)8-14-16(21)18(9-15(19)20)17(23)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-8-
InChIKeyMNBVQOJQBVDYIF-ZSOIEALJSA-N
XLogP3.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.13
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-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 10689821) is 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COc1cc2ccccc2cc1/C=C1\SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MNBVQOJQBVDYIF-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H13NO4S2/c1-22-13-7-11-5-3-2-4-10(11)6-12(13)8-14-16(21)18(9-15(19)20)17(23)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-8-.
What are the key properties of 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-methoxynaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 10689821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).