N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C19H17N3O4S — CID 3870213

IUPACN-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S1
InChIInChI=1S/C19H17N3O4S/c1-10-6-13(7-17-18(24)21-19(27-17)20-12(3)23)11(2)22(10)14-4-5-15-16(8-14)26-9-25-15/h4-8H,9H2,1-3H3,(H,20,21,23,24)
InChIKeyVDIZSQZOSXIMFI-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.93
Rot. Bonds2

About N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 3870213) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID3870213
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S1
InChIInChI=1S/C19H17N3O4S/c1-10-6-13(7-17-18(24)21-19(27-17)20-12(3)23)11(2)22(10)14-4-5-15-16(8-14)26-9-25-15/h4-8H,9H2,1-3H3,(H,20,21,23,24)
InChIKeyVDIZSQZOSXIMFI-UHFFFAOYSA-N
XLogP2.93
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-ylmethylene)-1-methyl-pyrimidine-2,4,6-trione
CID 1842360
(Z)-3-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyano-N-(4-methoxy-phenyl)-acrylamide
CID 1275231
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyano-N-phenylacrylamide
CID 1350585
n-(1,3-Dioxaindan-5-yl)-2-cyano-3-(2,5-dimethyl-1-propyl-1h-pyrrol-3-yl)prop-2-enamide
CID 17545847
5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 987999
5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1402250
5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135689456
3-[1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
CID 2526709
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)acrylamide
CID 1351616
methyl 2-[(5E)-5-{[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5737862
4-Amino-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 7995264
2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135444400

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 3870213) is N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)C(=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S1.
What is the InChIKey of N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is VDIZSQZOSXIMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-10-6-13(7-17-18(24)21-19(27-17)20-12(3)23)11(2)22(10)14-4-5-15-16(8-14)26-9-25-15/h4-8H,9H2,1-3H3,(H,20,21,23,24).
What are the key properties of N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3870213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).