N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline

C17H15ClN2OS — CID 168583963

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline
SMILESCc1cccc(Oc2ccccc2NCc2cnc(Cl)s2)c1
InChIInChI=1S/C17H15ClN2OS/c1-12-5-4-6-13(9-12)21-16-8-3-2-7-15(16)19-10-14-11-20-17(18)22-14/h2-9,11,19H,10H2,1H3
InChIKeyPEGWXYLIMUJQIU-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.51
Rot. Bonds5

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline (PubChem CID 168583963) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline
PubChem CID168583963
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline
SMILESCc1cccc(Oc2ccccc2NCc2cnc(Cl)s2)c1
InChIInChI=1S/C17H15ClN2OS/c1-12-5-4-6-13(9-12)21-16-8-3-2-7-15(16)19-10-14-11-20-17(18)22-14/h2-9,11,19H,10H2,1H3
InChIKeyPEGWXYLIMUJQIU-UHFFFAOYSA-N
XLogP5.51
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 168579749
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(6-methylpyrazin-2-yl)oxyaniline
CID 168583427
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
2-chloro-5-[(3-methylphenoxy)methyl]-1,3-thiazole;ethane
CID 145486679
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2,2-difluoroethoxy)-4-methylaniline
CID 168582079
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-naphthalen-2-yloxy-5-(trifluoromethyl)aniline
CID 168580972
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline
CID 168583771
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
CID 168582107
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
CID 168584120
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)aniline
CID 168583670

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline (CID 168583963) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline is Cc1cccc(Oc2ccccc2NCc2cnc(Cl)s2)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline?
The InChIKey is PEGWXYLIMUJQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-12-5-4-6-13(9-12)21-16-8-3-2-7-15(16)19-10-14-11-20-17(18)22-14/h2-9,11,19H,10H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline has a molecular weight of 330.84 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline is sourced from PubChem (CID 168583963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).