N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

C14H15BrN2O4S — CID 18093579

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H15BrN2O4S/c15-9-7-11-12(21-5-4-20-11)8-10(9)16-13(18)1-2-17-3-6-22-14(17)19/h7-8H,1-6H2,(H,16,18)
InChIKeyQAEQGIHIVKLEFG-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.72
Rot. Bonds4

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (PubChem CID 18093579) has the molecular formula C14H15BrN2O4S and a molecular weight of 387.26 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
PubChem CID18093579
Molecular FormulaC14H15BrN2O4S
Molecular Weight387.26 g/mol
Exact Mass385.99
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
SMILESO=C(CCN1CCSC1=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H15BrN2O4S/c15-9-7-11-12(21-5-4-20-11)8-10(9)16-13(18)1-2-17-3-6-22-14(17)19/h7-8H,1-6H2,(H,16,18)
InChIKeyQAEQGIHIVKLEFG-UHFFFAOYSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]thiophene-2-carboxylic acid
CID 43358194
5-hydroxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]benzoic acid
CID 61406074
N-(3,5-difluorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18102547
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
N-(2-methoxyphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093399
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18108119
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
ethyl 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutanoate
CID 33180296
N-[4-(hydroxymethyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 64795223
N-[3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-oxopropyl]cyclopentanecarboxamide
CID 38807282
N-(3-chlorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17487300
N-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 30300204

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide (CID 18093579) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is O=C(CCN1CCSC1=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
The InChIKey is QAEQGIHIVKLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4S/c15-9-7-11-12(21-5-4-20-11)8-10(9)16-13(18)1-2-17-3-6-22-14(17)19/h7-8H,1-6H2,(H,16,18).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide has a molecular weight of 387.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide is sourced from PubChem (CID 18093579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).