3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid

C11H6Br2ClFN2O2S — CID 168581375

IUPAC3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)c(Br)cc(Br)c1NCc1cnc(Cl)s1
InChIInChI=1S/C11H6Br2ClFN2O2S/c12-5-1-6(13)9(7(8(5)15)10(18)19)16-2-4-3-17-11(14)20-4/h1,3,16H,2H2,(H,18,19)
InChIKeyFKPDRSRZPOGIMV-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.77
Rot. Bonds4

About 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid

3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid (PubChem CID 168581375) has the molecular formula C11H6Br2ClFN2O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid
PubChem CID168581375
Molecular FormulaC11H6Br2ClFN2O2S
Molecular Weight444.51 g/mol
Exact Mass441.82
IUPAC Name3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)c(Br)cc(Br)c1NCc1cnc(Cl)s1
InChIInChI=1S/C11H6Br2ClFN2O2S/c12-5-1-6(13)9(7(8(5)15)10(18)19)16-2-4-3-17-11(14)20-4/h1,3,16H,2H2,(H,18,19)
InChIKeyFKPDRSRZPOGIMV-UHFFFAOYSA-N
XLogP4.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168581710
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenol
CID 168584289
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
CID 168580735
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
3-bromo-2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168581043
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939
3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168583957
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid (CID 168581375) is 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid is O=C(O)c1c(F)c(Br)cc(Br)c1NCc1cnc(Cl)s1.
What is the InChIKey of 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid?
The InChIKey is FKPDRSRZPOGIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2ClFN2O2S/c12-5-1-6(13)9(7(8(5)15)10(18)19)16-2-4-3-17-11(14)20-4/h1,3,16H,2H2,(H,18,19).
What are the key properties of 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid?
3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid has a molecular weight of 444.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 168581375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).