[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate

C18H14BrFN2O4S2 — CID 31276163

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(Br)c1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H14BrFN2O4S2/c19-13-2-1-3-16(8-13)28(24,25)21-9-17(23)26-10-15-11-27-18(22-15)12-4-6-14(20)7-5-12/h1-8,11,21H,9-10H2
InChIKeyODXDQKWVCZJOED-UHFFFAOYSA-N
MW485.36 g/mol
LogP3.73
Rot. Bonds7

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate (PubChem CID 31276163) has the molecular formula C18H14BrFN2O4S2 and a molecular weight of 485.36 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate
PubChem CID31276163
Molecular FormulaC18H14BrFN2O4S2
Molecular Weight485.36 g/mol
Exact Mass483.96
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(Br)c1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H14BrFN2O4S2/c19-13-2-1-3-16(8-13)28(24,25)21-9-17(23)26-10-15-11-27-18(22-15)12-4-6-14(20)7-5-12/h1-8,11,21H,9-10H2
InChIKeyODXDQKWVCZJOED-UHFFFAOYSA-N
XLogP3.73
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate (CID 31276163) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1cccc(Br)c1)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
The InChIKey is ODXDQKWVCZJOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O4S2/c19-13-2-1-3-16(8-13)28(24,25)21-9-17(23)26-10-15-11-27-18(22-15)12-4-6-14(20)7-5-12/h1-8,11,21H,9-10H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate has a molecular weight of 485.36 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-bromophenyl)sulfonylamino]acetate is sourced from PubChem (CID 31276163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).