N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H16ClN3O4S — CID 126028277

IUPACN-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H16ClN3O4S/c23-14-3-1-4-15(11-14)24-20(28)13-26-21(29)19(31-22(26)30)12-17-5-2-10-25(17)16-6-8-18(27)9-7-16/h1-12,27H,13H2,(H,24,28)/b19-12-
InChIKeyUBYHHJAHLILQHI-UNOMPAQXSA-N
MW453.91 g/mol
LogP4.51
Rot. Bonds5

About N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126028277) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126028277
Molecular FormulaC22H16ClN3O4S
Molecular Weight453.91 g/mol
Exact Mass453.06
IUPAC NameN-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H16ClN3O4S/c23-14-3-1-4-15(11-14)24-20(28)13-26-21(29)19(31-22(26)30)12-17-5-2-10-25(17)16-6-8-18(27)9-7-16/h1-12,27H,13H2,(H,24,28)/b19-12-
InChIKeyUBYHHJAHLILQHI-UNOMPAQXSA-N
XLogP4.51
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2171142
N-(3-chlorophenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126178871
N-(3-chlorophenyl)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553171
3-[2-[[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1227996
N-(3-chlorophenyl)-2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173340
N-(3,4-dimethylphenyl)-2-[(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 21374641
2-[(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126020889
N-(3-methylphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164376
N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 5132537
N-(3-chlorophenyl)-2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180047
2-[(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126109875
N-(2-chlorophenyl)-2-[(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249396

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126028277) is N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is UBYHHJAHLILQHI-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c23-14-3-1-4-15(11-14)24-20(28)13-26-21(29)19(31-22(26)30)12-17-5-2-10-25(17)16-6-8-18(27)9-7-16/h1-12,27H,13H2,(H,24,28)/b19-12-.
What are the key properties of N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 453.91 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126028277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).