2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone

C22H16Cl2FN3OS — CID 58377104

IUPAC2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
SMILESNC1=NC(c2ccc(F)cc2)(c2cccc(CC(=O)c3ncc(Cl)cc3Cl)c2)CS1
InChIInChI=1S/C22H16Cl2FN3OS/c23-16-10-18(24)20(27-11-16)19(29)9-13-2-1-3-15(8-13)22(12-30-21(26)28-22)14-4-6-17(25)7-5-14/h1-8,10-11H,9,12H2,(H2,26,28)
InChIKeyVEYUGSIHNICIPO-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.26
Rot. Bonds5

About 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone

2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone (PubChem CID 58377104) has the molecular formula C22H16Cl2FN3OS and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
PubChem CID58377104
Molecular FormulaC22H16Cl2FN3OS
Molecular Weight460.36 g/mol
Exact Mass459.04
IUPAC Name2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
SMILESNC1=NC(c2ccc(F)cc2)(c2cccc(CC(=O)c3ncc(Cl)cc3Cl)c2)CS1
InChIInChI=1S/C22H16Cl2FN3OS/c23-16-10-18(24)20(27-11-16)19(29)9-13-2-1-3-15(8-13)22(12-30-21(26)28-22)14-4-6-17(25)7-5-14/h1-8,10-11H,9,12H2,(H2,26,28)
InChIKeyVEYUGSIHNICIPO-UHFFFAOYSA-N
XLogP5.26
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 160693178
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447
1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347309
2-[3-[(4R)-2-amino-4-ethynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone
CID 118399142
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304201
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 157496196
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58189454
5-[3-[2-(3,5-difluoro-2-pyridinyl)-2-oxoethyl]phenyl]-5-methylmorpholin-3-one
CID 58155341
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 58304284
4-(3-chlorophenyl)-5H-1,3-thiazole-2,4-diamine
CID 175443642
2-amino-6-[3-[2-(3,5-dimethyl-2-pyridinyl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449206

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone (CID 58377104) is 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone is NC1=NC(c2ccc(F)cc2)(c2cccc(CC(=O)c3ncc(Cl)cc3Cl)c2)CS1.
What is the InChIKey of 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone?
The InChIKey is VEYUGSIHNICIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3OS/c23-16-10-18(24)20(27-11-16)19(29)9-13-2-1-3-15(8-13)22(12-30-21(26)28-22)14-4-6-17(25)7-5-14/h1-8,10-11H,9,12H2,(H2,26,28).
What are the key properties of 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone?
2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone has a molecular weight of 460.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-4-(4-fluorophenyl)-5H-1,3-thiazol-4-yl]phenyl]-1-(3,5-dichloro-2-pyridinyl)ethanone is sourced from PubChem (CID 58377104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).