2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid

C19H19NO4S — CID 100626243

IUPAC2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid
SMILESCc1ncsc1/C=C1/CCc2cc(OC(C)(C)C(=O)O)ccc2C1=O
InChIInChI=1S/C19H19NO4S/c1-11-16(25-10-20-11)9-13-5-4-12-8-14(6-7-15(12)17(13)21)24-19(2,3)18(22)23/h6-10H,4-5H2,1-3H3,(H,22,23)/b13-9-
InChIKeyULZRVEONRIJTLZ-LCYFTJDESA-N
MW357.43 g/mol
LogP3.91
Rot. Bonds4

About 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid

2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid (PubChem CID 100626243) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid
PubChem CID100626243
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid
SMILESCc1ncsc1/C=C1/CCc2cc(OC(C)(C)C(=O)O)ccc2C1=O
InChIInChI=1S/C19H19NO4S/c1-11-16(25-10-20-11)9-13-5-4-12-8-14(6-7-15(12)17(13)21)24-19(2,3)18(22)23/h6-10H,4-5H2,1-3H3,(H,22,23)/b13-9-
InChIKeyULZRVEONRIJTLZ-LCYFTJDESA-N
XLogP3.91
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid (CID 100626243) is 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid is Cc1ncsc1/C=C1/CCc2cc(OC(C)(C)C(=O)O)ccc2C1=O.
What is the InChIKey of 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid?
The InChIKey is ULZRVEONRIJTLZ-LCYFTJDESA-N. The full InChI is InChI=1S/C19H19NO4S/c1-11-16(25-10-20-11)9-13-5-4-12-8-14(6-7-15(12)17(13)21)24-19(2,3)18(22)23/h6-10H,4-5H2,1-3H3,(H,22,23)/b13-9-.
What are the key properties of 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid?
2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid has a molecular weight of 357.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(6Z)-6-[(4-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]propanoic acid is sourced from PubChem (CID 100626243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).