[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H13F2N3O5S — CID 16519344

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1
InChIInChI=1S/C16H13F2N3O5S/c1-2-5-19-15-21-10(8-27-15)14(23)24-7-13(22)20-9-3-4-11-12(6-9)26-16(17,18)25-11/h2-4,6,8H,1,5,7H2,(H,19,21)(H,20,22)
InChIKeyPDFNADUZMZFZPI-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.86
Rot. Bonds7

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519344) has the molecular formula C16H13F2N3O5S and a molecular weight of 397.36 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519344
Molecular FormulaC16H13F2N3O5S
Molecular Weight397.36 g/mol
Exact Mass397.05
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1
InChIInChI=1S/C16H13F2N3O5S/c1-2-5-19-15-21-10(8-27-15)14(23)24-7-13(22)20-9-3-4-11-12(6-9)26-16(17,18)25-11/h2-4,6,8H,1,5,7H2,(H,19,21)(H,20,22)
InChIKeyPDFNADUZMZFZPI-UHFFFAOYSA-N
XLogP2.86
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
2-((4-(difluoromethoxy)phenyl)amino)-N-(3,4-dimethoxyphenyl)thiazole-4-carboxamide
CID 30860203
2-acetamido-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 39046844
(2-(Benzo[D][1,3]dioxol-5-ylamino)thiazol-4-YL)(3,5-dimethylpiperidin-1-YL)methanone
CID 84430250
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 162423070
2-{2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189459
N-(benzo[d][1,3]dioxol-5-yl)-2-((4-(difluoromethoxy)phenyl)amino)thiazole-4-carboxamide
CID 30860208
2-((4-(difluoromethoxy)phenyl)amino)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)thiazole-4-carboxamide
CID 30860211
2-((4-(difluoromethoxy)phenyl)amino)-N-((tetrahydrofuran-2-yl)methyl)thiazole-4-carboxamide
CID 44069571
N-(benzo[d][1,3]dioxol-5-yl)-2-(phenylamino)thiazole-4-carboxamide
CID 30860142
N-((tetrahydrofuran-2-yl)methyl)-2-((4-(trifluoromethoxy)phenyl)amino)thiazole-4-carboxamide
CID 16955212

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519344) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PDFNADUZMZFZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O5S/c1-2-5-19-15-21-10(8-27-15)14(23)24-7-13(22)20-9-3-4-11-12(6-9)26-16(17,18)25-11/h2-4,6,8H,1,5,7H2,(H,19,21)(H,20,22).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).