[2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate

C18H14Cl2F2N2O3S — CID 11259398

IUPAC[2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate
SMILESO=C(OCC1(CO)CSC(Nc2ccc(F)cc2)=N1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2F2N2O3S/c19-13-6-14(20)15(22)5-12(13)16(26)27-8-18(7-25)9-28-17(24-18)23-11-3-1-10(21)2-4-11/h1-6,25H,7-9H2,(H,23,24)
InChIKeyYVNAKRVTMMLQFT-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.37
Rot. Bonds5

About [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate

[2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate (PubChem CID 11259398) has the molecular formula C18H14Cl2F2N2O3S and a molecular weight of 447.29 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate
PubChem CID11259398
Molecular FormulaC18H14Cl2F2N2O3S
Molecular Weight447.29 g/mol
Exact Mass446.01
IUPAC Name[2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate
SMILESO=C(OCC1(CO)CSC(Nc2ccc(F)cc2)=N1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2F2N2O3S/c19-13-6-14(20)15(22)5-12(13)16(26)27-8-18(7-25)9-28-17(24-18)23-11-3-1-10(21)2-4-11/h1-6,25H,7-9H2,(H,23,24)
InChIKeyYVNAKRVTMMLQFT-UHFFFAOYSA-N
XLogP4.37
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8627145
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649155
[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650177
2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
CID 22149753
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8653025
N-(4-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62524988
3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid
CID 154161826
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
2,4-dichloro-N-(4-ethylphenyl)-5-fluorobenzamide
CID 27667437
1-(2,4-dichloro-5-fluorophenyl)-3-phenylpropane-1,3-dione
CID 60928883
2,4-dichloro-5-fluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764766
2,4-dichloro-5-fluoro-N-[4-(2-hydroxyethoxy)phenyl]benzamide
CID 111116203

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate (CID 11259398) is [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate is O=C(OCC1(CO)CSC(Nc2ccc(F)cc2)=N1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate?
The InChIKey is YVNAKRVTMMLQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O3S/c19-13-6-14(20)15(22)5-12(13)16(26)27-8-18(7-25)9-28-17(24-18)23-11-3-1-10(21)2-4-11/h1-6,25H,7-9H2,(H,23,24).
What are the key properties of [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate?
[2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate has a molecular weight of 447.29 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-4-(hydroxymethyl)-5H-1,3-thiazol-4-yl]methyl 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 11259398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).