N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline

C12H11ClF2N2O2S — CID 168582107

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
SMILESCOc1cccc(NCc2cnc(Cl)s2)c1OC(F)F
InChIInChI=1S/C12H11ClF2N2O2S/c1-18-9-4-2-3-8(10(9)19-12(14)15)16-5-7-6-17-11(13)20-7/h2-4,6,12,16H,5H2,1H3
InChIKeyPRUUCVTYCBCGCA-UHFFFAOYSA-N
MW320.75 g/mol
LogP4.02
Rot. Bonds6

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline (PubChem CID 168582107) has the molecular formula C12H11ClF2N2O2S and a molecular weight of 320.75 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
PubChem CID168582107
Molecular FormulaC12H11ClF2N2O2S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
SMILESCOc1cccc(NCc2cnc(Cl)s2)c1OC(F)F
InChIInChI=1S/C12H11ClF2N2O2S/c1-18-9-4-2-3-8(10(9)19-12(14)15)16-5-7-6-17-11(13)20-7/h2-4,6,12,16H,5H2,1H3
InChIKeyPRUUCVTYCBCGCA-UHFFFAOYSA-N
XLogP4.02
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)aniline
CID 168580268
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline
CID 168580763
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline
CID 168582652
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methoxybenzaldehyde
CID 168583808
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-methylphenoxy)aniline
CID 168583963
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-cyclohexyloxyaniline
CID 168583349
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxyaniline
CID 54883557
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyaniline
CID 168583076
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
CID 168584225
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline (CID 168582107) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline is COc1cccc(NCc2cnc(Cl)s2)c1OC(F)F.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline?
The InChIKey is PRUUCVTYCBCGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2S/c1-18-9-4-2-3-8(10(9)19-12(14)15)16-5-7-6-17-11(13)20-7/h2-4,6,12,16H,5H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline has a molecular weight of 320.75 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline is sourced from PubChem (CID 168582107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).