N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide

C13H13BrN2O3S2 — CID 70693129

IUPACN-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Br)c2)s1
InChIInChI=1S/C13H13BrN2O3S2/c1-7-12(20-13(15-7)16-8(2)17)9-4-5-11(10(14)6-9)21(3,18)19/h4-6H,1-3H3,(H,15,16,17)
InChIKeyCPDASYVBDNZTSW-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.24
Rot. Bonds3

About N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 70693129) has the molecular formula C13H13BrN2O3S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID70693129
Molecular FormulaC13H13BrN2O3S2
Molecular Weight389.30 g/mol
Exact Mass387.96
IUPAC NameN-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Br)c2)s1
InChIInChI=1S/C13H13BrN2O3S2/c1-7-12(20-13(15-7)16-8(2)17)9-4-5-11(10(14)6-9)21(3,18)19/h4-6H,1-3H3,(H,15,16,17)
InChIKeyCPDASYVBDNZTSW-UHFFFAOYSA-N
XLogP3.24
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide (CID 70693129) is N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(Br)c2)s1.
What is the InChIKey of N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is CPDASYVBDNZTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S2/c1-7-12(20-13(15-7)16-8(2)17)9-4-5-11(10(14)6-9)21(3,18)19/h4-6H,1-3H3,(H,15,16,17).
What are the key properties of N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 389.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromo-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 70693129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).