N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C18H17N3O3S — CID 11839286

IUPACN-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-12-5-7-13(8-6-12)19-16(22)11-21-17(23)15(25-18(21)24)10-14-4-3-9-20(14)2/h3-10H,11H2,1-2H3,(H,19,22)/b15-10-
InChIKeySAQVQXVRLWXSEL-GDNBJRDFSA-N
MW355.42 g/mol
LogP3.01
Rot. Bonds4

About N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 11839286) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID11839286
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1
InChIInChI=1S/C18H17N3O3S/c1-12-5-7-13(8-6-12)19-16(22)11-21-17(23)15(25-18(21)24)10-14-4-3-9-20(14)2/h3-10H,11H2,1-2H3,(H,19,22)/b15-10-
InChIKeySAQVQXVRLWXSEL-GDNBJRDFSA-N
XLogP3.01
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 11839286) is N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is SAQVQXVRLWXSEL-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12-5-7-13(8-6-12)19-16(22)11-21-17(23)15(25-18(21)24)10-14-4-3-9-20(14)2/h3-10H,11H2,1-2H3,(H,19,22)/b15-10-.
What are the key properties of N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 355.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 11839286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).