3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H22N2O6S — CID 71819017

IUPAC3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOC(=O)COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C(C)C)C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-14(2)25-21(27)19(11-15-7-9-18(10-8-15)31-13-20(26)30-3)32-23(25)24-17-6-4-5-16(12-17)22(28)29/h4-12,14H,13H2,1-3H3,(H,28,29)/b19-11-,24-23-
InChIKeyUKHFZPJYZRORPH-VXDNNOFKSA-N
MW454.50 g/mol
LogP3.95
Rot. Bonds7

About 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 71819017) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID71819017
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOC(=O)COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C(C)C)C2=O)cc1
InChIInChI=1S/C23H22N2O6S/c1-14(2)25-21(27)19(11-15-7-9-18(10-8-15)31-13-20(26)30-3)32-23(25)24-17-6-4-5-16(12-17)22(28)29/h4-12,14H,13H2,1-3H3,(H,28,29)/b19-11-,24-23-
InChIKeyUKHFZPJYZRORPH-VXDNNOFKSA-N
XLogP3.95
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5170954
3-[[(5E)-5-[(4-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654086
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
3-[[(5Z)-3-ethyl-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818598
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846233
3-[[(5E)-3-ethyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6209091
3-[[(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208035
methyl 3-[[3-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3690645
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846312
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830
3-[[(5Z)-3-cyclohexyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846596
propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126193059

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 71819017) is 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COC(=O)COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3)N(C(C)C)C2=O)cc1.
What is the InChIKey of 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is UKHFZPJYZRORPH-VXDNNOFKSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-14(2)25-21(27)19(11-15-7-9-18(10-8-15)31-13-20(26)30-3)32-23(25)24-17-6-4-5-16(12-17)22(28)29/h4-12,14H,13H2,1-3H3,(H,28,29)/b19-11-,24-23-.
What are the key properties of 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 71819017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).