2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C14H15BrN2O3S3 — CID 95652564

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(NC(=O)Cc2csc(-c3cc(Br)cs3)n2)CCS(=O)(=O)C1
InChIInChI=1S/C14H15BrN2O3S3/c1-14(2-3-23(19,20)8-14)17-12(18)5-10-7-22-13(16-10)11-4-9(15)6-21-11/h4,6-7H,2-3,5,8H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyFXTUNNCDGVXUFH-CQSZACIVSA-N
MW435.39 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 95652564) has the molecular formula C14H15BrN2O3S3 and a molecular weight of 435.39 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID95652564
Molecular FormulaC14H15BrN2O3S3
Molecular Weight435.39 g/mol
Exact Mass433.94
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(NC(=O)Cc2csc(-c3cc(Br)cs3)n2)CCS(=O)(=O)C1
InChIInChI=1S/C14H15BrN2O3S3/c1-14(2-3-23(19,20)8-14)17-12(18)5-10-7-22-13(16-10)11-4-9(15)6-21-11/h4,6-7H,2-3,5,8H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyFXTUNNCDGVXUFH-CQSZACIVSA-N
XLogP2.87
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
N'-[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-2-(4-chlorophenyl)acetohydrazide
CID 55857445
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate
CID 52687885
propan-2-yl 2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 56546933
N'-[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-5-chloro-2-hydroxybenzohydrazide
CID 55855781
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 112844938
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55884605
2-(3-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 25473740
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 95652564) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@@]1(NC(=O)Cc2csc(-c3cc(Br)cs3)n2)CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is FXTUNNCDGVXUFH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15BrN2O3S3/c1-14(2-3-23(19,20)8-14)17-12(18)5-10-7-22-13(16-10)11-4-9(15)6-21-11/h4,6-7H,2-3,5,8H2,1H3,(H,17,18)/t14-/m1/s1.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 435.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 95652564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).