4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C23H21NO4S — CID 167917751

IUPAC4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C23H21NO4S/c1-23(2,3)17-10-8-15(9-11-17)18(25)13-20-24-21(26)19(29-20)12-14-4-6-16(7-5-14)22(27)28/h4-13H,1-3H3,(H,24,26)(H,27,28)/b19-12-,20-13-
InChIKeyHPJHVDSVUVLCAO-YXZJEIOKSA-N
MW407.49 g/mol
LogP2.92
Rot. Bonds4

About 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 167917751) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID167917751
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C(=O)O)cc3)s2)cc1
InChIInChI=1S/C23H21NO4S/c1-23(2,3)17-10-8-15(9-11-17)18(25)13-20-24-21(26)19(29-20)12-14-4-6-16(7-5-14)22(27)28/h4-13H,1-3H3,(H,24,26)(H,27,28)/b19-12-,20-13-
InChIKeyHPJHVDSVUVLCAO-YXZJEIOKSA-N
XLogP2.92
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 167917751) is 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CC(C)(C)c1ccc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(C(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is HPJHVDSVUVLCAO-YXZJEIOKSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-23(2,3)17-10-8-15(9-11-17)18(25)13-20-24-21(26)19(29-20)12-14-4-6-16(7-5-14)22(27)28/h4-13H,1-3H3,(H,24,26)(H,27,28)/b19-12-,20-13-.
What are the key properties of 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 407.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2Z)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 167917751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).