2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide

C16H13N3O3S2 — CID 5263558

IUPAC2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(CN2C(=O)SC(=CC(=O)Nc3nccs3)C2=O)c1
InChIInChI=1S/C16H13N3O3S2/c1-10-3-2-4-11(7-10)9-19-14(21)12(24-16(19)22)8-13(20)18-15-17-5-6-23-15/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyARKSVSBZHUMMHC-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.17
Rot. Bonds4

About 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide

2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 5263558) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID5263558
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(CN2C(=O)SC(=CC(=O)Nc3nccs3)C2=O)c1
InChIInChI=1S/C16H13N3O3S2/c1-10-3-2-4-11(7-10)9-19-14(21)12(24-16(19)22)8-13(20)18-15-17-5-6-23-15/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyARKSVSBZHUMMHC-UHFFFAOYSA-N
XLogP3.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide
CID 5263531
2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 5263562
(2Z)-2-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide
CID 23428690
2-(3-methylphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 6468138
N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124665375
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665221
(5Z)-3-[(3-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126257559
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1382338
2-[5-[2-(4-fluoroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 1416690
2-[(5Z)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16632434
(5E)-3-[(3-methylphenyl)methyl]-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665417
2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 4973541

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide (CID 5263558) is 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide is Cc1cccc(CN2C(=O)SC(=CC(=O)Nc3nccs3)C2=O)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ARKSVSBZHUMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-10-3-2-4-11(7-10)9-19-14(21)12(24-16(19)22)8-13(20)18-15-17-5-6-23-15/h2-8H,9H2,1H3,(H,17,18,20).
What are the key properties of 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide?
2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 359.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 5263558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).