4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid

C11H7BrFN3O3S — CID 63190153

IUPAC4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESO=C(Nc1ncc(Br)s1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H7BrFN3O3S/c12-8-4-14-11(20-8)16-10(19)15-7-2-1-5(9(17)18)3-6(7)13/h1-4H,(H,17,18)(H2,14,15,16,19)
InChIKeyYININNOYCAIMJI-UHFFFAOYSA-N
MW360.16 g/mol
LogP3.39
Rot. Bonds3

About 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid

4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid (PubChem CID 63190153) has the molecular formula C11H7BrFN3O3S and a molecular weight of 360.16 g/mol. Its IUPAC name is 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
PubChem CID63190153
Molecular FormulaC11H7BrFN3O3S
Molecular Weight360.16 g/mol
Exact Mass358.94
IUPAC Name4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESO=C(Nc1ncc(Br)s1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H7BrFN3O3S/c12-8-4-14-11(20-8)16-10(19)15-7-2-1-5(9(17)18)3-6(7)13/h1-4H,(H,17,18)(H2,14,15,16,19)
InChIKeyYININNOYCAIMJI-UHFFFAOYSA-N
XLogP3.39
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
CID 63190194
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 107642588
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid
CID 115412120
1-(4-acetylphenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea
CID 61347023
3-fluoro-4-[(2-methylphenyl)carbamoylamino]benzoic acid
CID 63189842
1-(5-bromo-1,3-thiazol-2-yl)-3-[4-chloro-2-(cyclopentanecarbonyl)phenyl]urea;1-(5-bromo-1,3-thiazol-2-yl)-3-[2-(cyclopentanecarbonyl)-4-fluorophenyl]urea
CID 159846664
3-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112964
3-fluoro-4-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921504
1-(5-bromo-1,3-thiazol-2-yl)-3-(3,5-dichlorophenyl)urea
CID 107653631
3-fluoro-4-(thiadiazole-5-carbonylamino)benzoic acid
CID 55157917
4-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 63744641
3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 103064167

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid (CID 63190153) is 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid is O=C(Nc1ncc(Br)s1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
The InChIKey is YININNOYCAIMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3O3S/c12-8-4-14-11(20-8)16-10(19)15-7-2-1-5(9(17)18)3-6(7)13/h1-4H,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid?
4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid has a molecular weight of 360.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 63190153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).