2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

C15H14BrFN2O4S — CID 67437597

IUPAC2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2cc(Br)ccc2F)nc1C(=O)O
InChIInChI=1S/C15H14BrFN2O4S/c1-15(2,3)23-14(22)19-12-10(13(20)21)18-11(24-12)8-6-7(16)4-5-9(8)17/h4-6H,1-3H3,(H,19,22)(H,20,21)
InChIKeyZCHCSYNILJGMJX-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.76
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 67437597) has the molecular formula C15H14BrFN2O4S and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID67437597
Molecular FormulaC15H14BrFN2O4S
Molecular Weight417.26 g/mol
Exact Mass415.98
IUPAC Name2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2cc(Br)ccc2F)nc1C(=O)O
InChIInChI=1S/C15H14BrFN2O4S/c1-15(2,3)23-14(22)19-12-10(13(20)21)18-11(24-12)8-6-7(16)4-5-9(8)17/h4-6H,1-3H3,(H,19,22)(H,20,21)
InChIKeyZCHCSYNILJGMJX-UHFFFAOYSA-N
XLogP4.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 67437597) is 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1sc(-c2cc(Br)ccc2F)nc1C(=O)O.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZCHCSYNILJGMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O4S/c1-15(2,3)23-14(22)19-12-10(13(20)21)18-11(24-12)8-6-7(16)4-5-9(8)17/h4-6H,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 417.26 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67437597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).