2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid

C23H22N2O5S — CID 43861428

IUPAC2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCCC(Oc1ccccc1/C=C1\SC(N(C)c2ccccc2C(=O)O)=NC1=O)C(C)=O
InChIInChI=1S/C23H22N2O5S/c1-4-18(14(2)26)30-19-12-8-5-9-15(19)13-20-21(27)24-23(31-20)25(3)17-11-7-6-10-16(17)22(28)29/h5-13,18H,4H2,1-3H3,(H,28,29)/b20-13-
InChIKeyOGHYNCWWPLZQTP-MOSHPQCFSA-N
MW438.51 g/mol
LogP4.24
Rot. Bonds7

About 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid

2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 43861428) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID43861428
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCCC(Oc1ccccc1/C=C1\SC(N(C)c2ccccc2C(=O)O)=NC1=O)C(C)=O
InChIInChI=1S/C23H22N2O5S/c1-4-18(14(2)26)30-19-12-8-5-9-15(19)13-20-21(27)24-23(31-20)25(3)17-11-7-6-10-16(17)22(28)29/h5-13,18H,4H2,1-3H3,(H,28,29)/b20-13-
InChIKeyOGHYNCWWPLZQTP-MOSHPQCFSA-N
XLogP4.24
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid (CID 43861428) is 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid is CCC(Oc1ccccc1/C=C1\SC(N(C)c2ccccc2C(=O)O)=NC1=O)C(C)=O.
What is the InChIKey of 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is OGHYNCWWPLZQTP-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-4-18(14(2)26)30-19-12-8-5-9-15(19)13-20-21(27)24-23(31-20)25(3)17-11-7-6-10-16(17)22(28)29/h5-13,18H,4H2,1-3H3,(H,28,29)/b20-13-.
What are the key properties of 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid?
2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 438.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 43861428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).