[2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

C13H12BrN3O5S2 — CID 25185278

IUPAC[2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1c(Br)cccc1C(=O)Nc1nc(NS(C)(=O)=O)cs1
InChIInChI=1S/C13H12BrN3O5S2/c1-7(18)22-11-8(4-3-5-9(11)14)12(19)16-13-15-10(6-23-13)17-24(2,20)21/h3-6,17H,1-2H3,(H,15,16,19)
InChIKeyRUTOVCRUCXPSHK-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.45
Rot. Bonds5

About [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

[2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 25185278) has the molecular formula C13H12BrN3O5S2 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID25185278
Molecular FormulaC13H12BrN3O5S2
Molecular Weight434.29 g/mol
Exact Mass432.94
IUPAC Name[2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1c(Br)cccc1C(=O)Nc1nc(NS(C)(=O)=O)cs1
InChIInChI=1S/C13H12BrN3O5S2/c1-7(18)22-11-8(4-3-5-9(11)14)12(19)16-13-15-10(6-23-13)17-24(2,20)21/h3-6,17H,1-2H3,(H,15,16,19)
InChIKeyRUTOVCRUCXPSHK-UHFFFAOYSA-N
XLogP2.45
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dimethyl-6-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 87723986
[2-methyl-6-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]carbamoyl]phenyl] acetate
CID 59581668
5-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 4008258
N-[4-[2-(naphthalene-1-carbonylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5066416
3-bromo-2-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 23854360
2,3-dimethoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2970631
2-bromo-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194977
[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 87424539
2-bromo-N-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]benzamide
CID 46291167
N-(2-bromophenyl)-3-(methanesulfonamido)-2-methylbenzamide
CID 41448766
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1186581
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 64558447

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (CID 25185278) is [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1c(Br)cccc1C(=O)Nc1nc(NS(C)(=O)=O)cs1.
What is the InChIKey of [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is RUTOVCRUCXPSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O5S2/c1-7(18)22-11-8(4-3-5-9(11)14)12(19)16-13-15-10(6-23-13)17-24(2,20)21/h3-6,17H,1-2H3,(H,15,16,19).
What are the key properties of [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
[2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 434.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[[4-(methanesulfonamido)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 25185278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).