2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline

C16H12ClFN2S — CID 39164058

IUPAC2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1cc(-c2csc(Cc3ccccc3F)n2)ccc1Cl
InChIInChI=1S/C16H12ClFN2S/c17-12-6-5-11(7-14(12)19)15-9-21-16(20-15)8-10-3-1-2-4-13(10)18/h1-7,9H,8,19H2
InChIKeyXIQLTCSENPQRDJ-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.78
Rot. Bonds3

About 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline

2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 39164058) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
PubChem CID39164058
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1cc(-c2csc(Cc3ccccc3F)n2)ccc1Cl
InChIInChI=1S/C16H12ClFN2S/c17-12-6-5-11(7-14(12)19)15-9-21-16(20-15)8-10-3-1-2-4-13(10)18/h1-7,9H,8,19H2
InChIKeyXIQLTCSENPQRDJ-UHFFFAOYSA-N
XLogP4.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]aniline
CID 39164043
2-[(2-fluorophenyl)methyl]-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole
CID 158458323
3-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]aniline
CID 43667919
2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 63034051
3-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenol
CID 83130460
2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817296
4-cyclopropyl-2-[(2-fluorophenyl)methyl]-1,3-thiazole
CID 112691564
2-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]acetic acid
CID 43120376
(1E)-1-N'-[[4-(3-amino-4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-N'-methylbuta-1,3-diene-1,1,2-triamine
CID 142971524
3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]aniline
CID 43667884
3-[2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66053301
4-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]aniline
CID 62501412

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline (CID 39164058) is 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline is Nc1cc(-c2csc(Cc3ccccc3F)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is XIQLTCSENPQRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-12-6-5-11(7-14(12)19)15-9-21-16(20-15)8-10-3-1-2-4-13(10)18/h1-7,9H,8,19H2.
What are the key properties of 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline?
2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 318.80 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 39164058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).