2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

C18H22N2O4S — CID 7668021

IUPAC2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)14(21)9-17-20(16(23)11-25-17)10-15(22)19-12-5-7-13(24-4)8-6-12/h5-9H,10-11H2,1-4H3,(H,19,22)/b17-9-
InChIKeyXTHISEHVUBDIAB-MFOYZWKCSA-N
MW362.45 g/mol
LogP2.67
Rot. Bonds5

About 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide

2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 7668021) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID7668021
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H22N2O4S/c1-18(2,3)14(21)9-17-20(16(23)11-25-17)10-15(22)19-12-5-7-13(24-4)8-6-12/h5-9H,10-11H2,1-4H3,(H,19,22)/b17-9-
InChIKeyXTHISEHVUBDIAB-MFOYZWKCSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 7668117
N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668038
N-cyclopropyl-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668045
2-[(2E)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 2354681
N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7667991
2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 46387663
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 3155220
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7668256
ethyl (2E)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401374
ethyl (2Z)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401375
ethyl (2Z)-2-[3-[[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 18282068
ethyl (2Z)-2-[3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695314

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 7668021) is 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XTHISEHVUBDIAB-MFOYZWKCSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-18(2,3)14(21)9-17-20(16(23)11-25-17)10-15(22)19-12-5-7-13(24-4)8-6-12/h5-9H,10-11H2,1-4H3,(H,19,22)/b17-9-.
What are the key properties of 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 362.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 7668021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).