N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide

C18H20N2O5S — CID 7668038

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O5S/c1-18(2,3)14(21)7-17-20(16(23)9-26-17)8-15(22)19-11-4-5-12-13(6-11)25-10-24-12/h4-7H,8-10H2,1-3H3,(H,19,22)/b17-7-
InChIKeyHBKNMNBZAZLAFB-IDUWFGFVSA-N
MW376.43 g/mol
LogP2.39
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 7668038) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID7668038
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O5S/c1-18(2,3)14(21)7-17-20(16(23)9-26-17)8-15(22)19-11-4-5-12-13(6-11)25-10-24-12/h4-7H,8-10H2,1-3H3,(H,19,22)/b17-7-
InChIKeyHBKNMNBZAZLAFB-IDUWFGFVSA-N
XLogP2.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
N-cyclopropyl-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668045
N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148327
N-(1,3-benzodioxol-5-yl)-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4160363
N-(1,3-benzodioxol-5-yl)-2-[(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 2489900
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807425
N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7667991
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 (2E)-2-[3-[2-(3-fluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2435455

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide (CID 7668038) is N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide is CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is HBKNMNBZAZLAFB-IDUWFGFVSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-18(2,3)14(21)7-17-20(16(23)9-26-17)8-15(22)19-11-4-5-12-13(6-11)25-10-24-12/h4-7H,8-10H2,1-3H3,(H,19,22)/b17-7-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 376.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 7668038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).