(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate

C32H25NO6S — CID 87839089

IUPAC(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
SMILESCOc1ccc(COC(=O)c2cc(C=C3SC(=O)N(Cc4ccc(-c5ccccc5)cc4)C3=O)ccc2O)cc1
InChIInChI=1S/C32H25NO6S/c1-38-26-14-9-22(10-15-26)20-39-31(36)27-17-23(11-16-28(27)34)18-29-30(35)33(32(37)40-29)19-21-7-12-25(13-8-21)24-5-3-2-4-6-24/h2-18,34H,19-20H2,1H3
InChIKeyLGWXHGVXRXWTHR-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.66
Rot. Bonds8

About (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate

(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate (PubChem CID 87839089) has the molecular formula C32H25NO6S and a molecular weight of 551.62 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
PubChem CID87839089
Molecular FormulaC32H25NO6S
Molecular Weight551.62 g/mol
Exact Mass551.14
IUPAC Name(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
SMILESCOc1ccc(COC(=O)c2cc(C=C3SC(=O)N(Cc4ccc(-c5ccccc5)cc4)C3=O)ccc2O)cc1
InChIInChI=1S/C32H25NO6S/c1-38-26-14-9-22(10-15-26)20-39-31(36)27-17-23(11-16-28(27)34)18-29-30(35)33(32(37)40-29)19-21-7-12-25(13-8-21)24-5-3-2-4-6-24/h2-18,34H,19-20H2,1H3
InChIKeyLGWXHGVXRXWTHR-UHFFFAOYSA-N
XLogP6.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 23125144
benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
CID 86616620
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
2-hydroxy-5-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74019884
methyl 5-[[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4275248
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 10831218
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6263293
3-[5-[[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
CID 123878233

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
The IUPAC name of (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate (CID 87839089) is (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate is COc1ccc(COC(=O)c2cc(C=C3SC(=O)N(Cc4ccc(-c5ccccc5)cc4)C3=O)ccc2O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
The InChIKey is LGWXHGVXRXWTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO6S/c1-38-26-14-9-22(10-15-26)20-39-31(36)27-17-23(11-16-28(27)34)18-29-30(35)33(32(37)40-29)19-21-7-12-25(13-8-21)24-5-3-2-4-6-24/h2-18,34H,19-20H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate?
(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate has a molecular weight of 551.62 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 87839089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).