[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone

C17H12ClFN2OS — CID 168580202

IUPAC[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(F)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H12ClFN2OS/c18-17-21-10-13(23-17)9-20-15-7-6-12(19)8-14(15)16(22)11-4-2-1-3-5-11/h1-8,10,20H,9H2
InChIKeyKMMJVUCRZZDSDR-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.78
Rot. Bonds5

About [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone

[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone (PubChem CID 168580202) has the molecular formula C17H12ClFN2OS and a molecular weight of 346.81 g/mol. Its IUPAC name is [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
PubChem CID168580202
Molecular FormulaC17H12ClFN2OS
Molecular Weight346.81 g/mol
Exact Mass346.03
IUPAC Name[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(F)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H12ClFN2OS/c18-17-21-10-13(23-17)9-20-15-7-6-12(19)8-14(15)16(22)11-4-2-1-3-5-11/h1-8,10,20H,9H2
InChIKeyKMMJVUCRZZDSDR-UHFFFAOYSA-N
XLogP4.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenol
CID 168580346
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
CID 168580944
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121
N-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]methanesulfonamide
CID 168579813
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-fluorophenyl]pyrazole-3-carboxylic acid
CID 168581271

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone?
The IUPAC name of [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone (CID 168580202) is [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone.
What is the SMILES notation for [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone?
The canonical SMILES for [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(F)ccc1NCc1cnc(Cl)s1.
What is the InChIKey of [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone?
The InChIKey is KMMJVUCRZZDSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2OS/c18-17-21-10-13(23-17)9-20-15-7-6-12(19)8-14(15)16(22)11-4-2-1-3-5-11/h1-8,10,20H,9H2.
What are the key properties of [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone?
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone has a molecular weight of 346.81 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone is sourced from PubChem (CID 168580202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).