2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid

C22H20N2O6S — CID 43861423

IUPAC2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCCC(Oc1ccc(/C=C2\SC(N(C)c3ccccc3C(=O)O)=NC2=O)cc1)C(=O)O
InChIInChI=1S/C22H20N2O6S/c1-3-17(21(28)29)30-14-10-8-13(9-11-14)12-18-19(25)23-22(31-18)24(2)16-7-5-4-6-15(16)20(26)27/h4-12,17H,3H2,1-2H3,(H,26,27)(H,28,29)/b18-12-
InChIKeyQCQVDPKWSNVVTL-PDGQHHTCSA-N
MW440.48 g/mol
LogP3.73
Rot. Bonds7

About 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid

2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (PubChem CID 43861423) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
PubChem CID43861423
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCCC(Oc1ccc(/C=C2\SC(N(C)c3ccccc3C(=O)O)=NC2=O)cc1)C(=O)O
InChIInChI=1S/C22H20N2O6S/c1-3-17(21(28)29)30-14-10-8-13(9-11-14)12-18-19(25)23-22(31-18)24(2)16-7-5-4-6-15(16)20(26)27/h4-12,17H,3H2,1-2H3,(H,26,27)(H,28,29)/b18-12-
InChIKeyQCQVDPKWSNVVTL-PDGQHHTCSA-N
XLogP3.73
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
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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Related Compounds

2-[methyl-[(5Z)-4-oxo-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazol-2-yl]amino]benzoic acid
CID 43861428
2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 18850290
2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 18850287
2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 18850294
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861339
(5E)-5-benzylidene-2-(N-methylanilino)-1,3-thiazol-4-one
CID 2249423
5-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 43861223
2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941442
2-[4-[(Z)-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43861717
2-(diethylamino)-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-4-one
CID 69014599
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861284
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862082

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The IUPAC name of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (CID 43861423) is 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is CCC(Oc1ccc(/C=C2\SC(N(C)c3ccccc3C(=O)O)=NC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The InChIKey is QCQVDPKWSNVVTL-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-3-17(21(28)29)30-14-10-8-13(9-11-14)12-18-19(25)23-22(31-18)24(2)16-7-5-4-6-15(16)20(26)27/h4-12,17H,3H2,1-2H3,(H,26,27)(H,28,29)/b18-12-.
What are the key properties of 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid has a molecular weight of 440.48 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is sourced from PubChem (CID 43861423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).