N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H23N3O3S — CID 50857079

IUPACN-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(C(C)C)c3)C2=O)c1
InChIInChI=1S/C21H23N3O3S/c1-13(2)23-11-16(9-15(23)4)10-18-20(26)24(21(27)28-18)12-19(25)22-17-7-5-6-14(3)8-17/h5-11,13H,12H2,1-4H3,(H,22,25)/b18-10+
InChIKeyBKBNNHUZKOHQBP-VCHYOVAHSA-N
MW397.50 g/mol
LogP4.36
Rot. Bonds5

About N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 50857079) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID50857079
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(C(C)C)c3)C2=O)c1
InChIInChI=1S/C21H23N3O3S/c1-13(2)23-11-16(9-15(23)4)10-18-20(26)24(21(27)28-18)12-19(25)22-17-7-5-6-14(3)8-17/h5-11,13H,12H2,1-4H3,(H,22,25)/b18-10+
InChIKeyBKBNNHUZKOHQBP-VCHYOVAHSA-N
XLogP4.36
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-methylphenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1317943
2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2252839
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126180107
2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126181010
2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124664822
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2274309
2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126158364
2-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 1326493
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2185199
2-[(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163998
2-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 16631965
2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163012

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 50857079) is N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(C(C)C)c3)C2=O)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is BKBNNHUZKOHQBP-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13(2)23-11-16(9-15(23)4)10-18-20(26)24(21(27)28-18)12-19(25)22-17-7-5-6-14(3)8-17/h5-11,13H,12H2,1-4H3,(H,22,25)/b18-10+.
What are the key properties of N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 50857079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).