2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C25H22N2O5S2 — CID 72696154

IUPAC2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOc1cccc(CN2C(=O)/C(=C/c3cc(C)n(-c4ccc(O)c(C(=O)O)c4)c3C)SC2=S)c1
InChIInChI=1S/C25H22N2O5S2/c1-14-9-17(15(2)27(14)18-7-8-21(28)20(12-18)24(30)31)11-22-23(29)26(25(33)34-22)13-16-5-4-6-19(10-16)32-3/h4-12,28H,13H2,1-3H3,(H,30,31)/b22-11-
InChIKeyBFGCQAUUYKDDHP-JJFYIABZSA-N
MW494.59 g/mol
LogP4.91
Rot. Bonds6

About 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 72696154) has the molecular formula C25H22N2O5S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID72696154
Molecular FormulaC25H22N2O5S2
Molecular Weight494.59 g/mol
Exact Mass494.10
IUPAC Name2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOc1cccc(CN2C(=O)/C(=C/c3cc(C)n(-c4ccc(O)c(C(=O)O)c4)c3C)SC2=S)c1
InChIInChI=1S/C25H22N2O5S2/c1-14-9-17(15(2)27(14)18-7-8-21(28)20(12-18)24(30)31)11-22-23(29)26(25(33)34-22)13-16-5-4-6-19(10-16)32-3/h4-12,28H,13H2,1-3H3,(H,30,31)/b22-11-
InChIKeyBFGCQAUUYKDDHP-JJFYIABZSA-N
XLogP4.91
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2916113
(5Z)-3-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310155
methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3429349
ethyl 2-[5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209989
5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4041656
ethyl 2-hydroxy-5-[3-[(Z)-[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 46851913
(5Z)-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126142934
(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126104864
2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4609845
N-(3-fluorophenyl)-2-[(5Z)-5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126239446
2-[5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2916945
3-benzyl-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891392

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 72696154) is 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COc1cccc(CN2C(=O)/C(=C/c3cc(C)n(-c4ccc(O)c(C(=O)O)c4)c3C)SC2=S)c1.
What is the InChIKey of 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is BFGCQAUUYKDDHP-JJFYIABZSA-N. The full InChI is InChI=1S/C25H22N2O5S2/c1-14-9-17(15(2)27(14)18-7-8-21(28)20(12-18)24(30)31)11-22-23(29)26(25(33)34-22)13-16-5-4-6-19(10-16)32-3/h4-12,28H,13H2,1-3H3,(H,30,31)/b22-11-.
What are the key properties of 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 494.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[(Z)-[3-[(3-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 72696154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).