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

C11H9ClF2N2S2 — CID 168581415

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1cccc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H9ClF2N2S2/c12-10-16-6-9(17-10)5-15-7-2-1-3-8(4-7)18-11(13)14/h1-4,6,11,15H,5H2
InChIKeyLFIOKCJMDPBYIU-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.72
Rot. Bonds5

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline (PubChem CID 168581415) has the molecular formula C11H9ClF2N2S2 and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline
PubChem CID168581415
Molecular FormulaC11H9ClF2N2S2
Molecular Weight306.79 g/mol
Exact Mass305.99
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1cccc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H9ClF2N2S2/c12-10-16-6-9(17-10)5-15-7-2-1-3-8(4-7)18-11(13)14/h1-4,6,11,15H,5H2
InChIKeyLFIOKCJMDPBYIU-UHFFFAOYSA-N
XLogP4.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline
CID 168581259
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)aniline
CID 168581794
[5-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]furan-2-yl]methanol
CID 168582662
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline
CID 168579677
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroquinolin-6-amine
CID 168581212
3,5-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168584230

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline (CID 168581415) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline is FC(F)Sc1cccc(NCc2cnc(Cl)s2)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline?
The InChIKey is LFIOKCJMDPBYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2S2/c12-10-16-6-9(17-10)5-15-7-2-1-3-8(4-7)18-11(13)14/h1-4,6,11,15H,5H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline has a molecular weight of 306.79 g/mol, XLogP of 4.72, 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]-3-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 168581415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).