N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide

C18H19BrN2O3S2 — CID 3560653

IUPACN-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCN2C(=O)CSC2c2sccc2Br)c1
InChIInChI=1S/C18H19BrN2O3S2/c1-12(22)20-13-4-2-5-14(10-13)24-8-3-7-21-16(23)11-26-18(21)17-15(19)6-9-25-17/h2,4-6,9-10,18H,3,7-8,11H2,1H3,(H,20,22)
InChIKeyHWXLLXFCFVQILD-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.51
Rot. Bonds7

About N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide

N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide (PubChem CID 3560653) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide
PubChem CID3560653
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC NameN-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCN2C(=O)CSC2c2sccc2Br)c1
InChIInChI=1S/C18H19BrN2O3S2/c1-12(22)20-13-4-2-5-14(10-13)24-8-3-7-21-16(23)11-26-18(21)17-15(19)6-9-25-17/h2,4-6,9-10,18H,3,7-8,11H2,1H3,(H,20,22)
InChIKeyHWXLLXFCFVQILD-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[2-(2-bromo-4,5-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide
CID 3313329
N-[3-[3-[2-(5-methylfuran-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide
CID 3721425
N-[3-[3-(4-oxo-2-pyridin-2-yl-1,3-thiazinan-3-yl)propoxy]phenyl]acetamide
CID 3810441
N-[4-[3-(3-ethoxypropyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 3847513
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070
N-[3-(5-hydroxypentoxy)phenyl]acetamide
CID 62229002
N-[3-(4-oxo-4-thiophen-2-ylbutoxy)phenyl]acetamide
CID 62030071
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
2-(2,6-dimethoxyphenyl)-3-(3-methoxypropyl)-1,3-thiazolidin-4-one
CID 3855111
3-(2-phenoxyethyl)-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 4657694
3-[2-(3-methylthiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propanoic acid
CID 42814605
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide?
The IUPAC name of N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide (CID 3560653) is N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCCCN2C(=O)CSC2c2sccc2Br)c1.
What is the InChIKey of N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide?
The InChIKey is HWXLLXFCFVQILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c1-12(22)20-13-4-2-5-14(10-13)24-8-3-7-21-16(23)11-26-18(21)17-15(19)6-9-25-17/h2,4-6,9-10,18H,3,7-8,11H2,1H3,(H,20,22).
What are the key properties of N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide?
N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide has a molecular weight of 455.40 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(3-bromothiophen-2-yl)-4-oxo-1,3-thiazolidin-3-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 3560653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).