GPS491

CAT: 0127-BUP09222-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09222-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2655502-29-5

Purity

=98%

Smiles

O=C(NC1=NC=2C=CC(=CC2S1)C(F)(F)F)C=3SC(=NC3)C(F)(F)F

Chemical Information

2-(Trifluoromethyl)-N-[6-(trifluoromethyl)-2-benzothiazolyl]-5-thiazolecarboxamide

CAS Number	2655502-29-5
PubChem CID	156497916
IUPAC Name	2-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-5-carboxamide
Molecular Formula	C13H5F6N3OS2
Molecular Weight	397.3
XLogP	4.7
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	2
Heavy Atom Count	25
Formal Charge	0
Complexity	517

SMILES

C1=CC2=C(C=C1C(F)(F)F)SC(=N2)NC(=O)C3=CN=C(S3)C(F)(F)F

InChI

InChI=1S/C13H5F6N3OS2/c14-12(15,16)5-1-2-6-7(3-5)25-11(21-6)22-9(23)8-4-20-10(24-8)13(17,18)19/h1-4H,(H,21,22,23)

InChIKey

FVQKQPWGUPWCHP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2655502-29-5

CID: 156497916

Formula: C13H5F6N3OS2

MW: 397.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	397.3
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	2
Exact Mass	396.97782311
Monoisotopic Mass	396.97782311
Topological Polar Surface Area	111 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	517
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-139850-01	GPS491