4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H15N3O5S2 — CID 135542194

IUPAC4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCOC(=O)Cc1csc(/N=C2/NC(=O)/C(=C\c3ccc(C(=O)O)cc3)S2)n1
InChIInChI=1S/C18H15N3O5S2/c1-2-26-14(22)8-12-9-27-17(19-12)21-18-20-15(23)13(28-18)7-10-3-5-11(6-4-10)16(24)25/h3-7,9H,2,8H2,1H3,(H,24,25)(H,19,20,21,23)/b13-7+
InChIKeyYRVLAWULLPVOGG-NTUHNPAUSA-N
MW417.47 g/mol
LogP2.84
Rot. Bonds6

About 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135542194) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135542194
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCCOC(=O)Cc1csc(/N=C2/NC(=O)/C(=C\c3ccc(C(=O)O)cc3)S2)n1
InChIInChI=1S/C18H15N3O5S2/c1-2-26-14(22)8-12-9-27-17(19-12)21-18-20-15(23)13(28-18)7-10-3-5-11(6-4-10)16(24)25/h3-7,9H,2,8H2,1H3,(H,24,25)(H,19,20,21,23)/b13-7+
InChIKeyYRVLAWULLPVOGG-NTUHNPAUSA-N
XLogP2.84
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135542194) is 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CCOC(=O)Cc1csc(/N=C2/NC(=O)/C(=C\c3ccc(C(=O)O)cc3)S2)n1.
What is the InChIKey of 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is YRVLAWULLPVOGG-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-2-26-14(22)8-12-9-27-17(19-12)21-18-20-15(23)13(28-18)7-10-3-5-11(6-4-10)16(24)25/h3-7,9H,2,8H2,1H3,(H,24,25)(H,19,20,21,23)/b13-7+.
What are the key properties of 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 417.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2Z)-2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135542194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).