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

C16H17BrN2O3S3 — CID 112844938

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17BrN2O3S3/c17-10-5-14(23-7-10)16-18-11(8-24-16)6-15(20)19(12-1-2-12)13-3-4-25(21,22)9-13/h5,7-8,12-13H,1-4,6,9H2
InChIKeyDIUXRXWCMPIFCW-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.35
Rot. Bonds5

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

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 112844938) has the molecular formula C16H17BrN2O3S3 and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID112844938
Molecular FormulaC16H17BrN2O3S3
Molecular Weight461.43 g/mol
Exact Mass459.96
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17BrN2O3S3/c17-10-5-14(23-7-10)16-18-11(8-24-16)6-15(20)19(12-1-2-12)13-3-4-25(21,22)9-13/h5,7-8,12-13H,1-4,6,9H2
InChIKeyDIUXRXWCMPIFCW-UHFFFAOYSA-N
XLogP3.35
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55495130
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 78811067
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95652564
1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 96529648
2-[(1,1-dioxothiolan-3-yl)-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]acetic acid
CID 60844849
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 33095170
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7701312
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 26002010
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 26002011
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 17473544
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 33094746
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 112844938) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(Cc1csc(-c2cc(Br)cs2)n1)N(C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is DIUXRXWCMPIFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S3/c17-10-5-14(23-7-10)16-18-11(8-24-16)6-15(20)19(12-1-2-12)13-3-4-25(21,22)9-13/h5,7-8,12-13H,1-4,6,9H2.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 461.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 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-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 112844938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).