Ro-3306

CAT: 0127-BUP15189-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15189-02Size:50 mg

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

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CAS Number

872573-93-8

Purity

=95%

Smiles

O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1

Chemical Information

(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one

CAS Number	872573-93-8
PubChem CID	135400873
IUPAC Name	(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
Molecular Formula	C18H13N3OS2
Molecular Weight	351.4
XLogP	4
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	548

SMILES

C1=CC2=C(C=CC(=C2)/C=C\3/C(=O)NC(=NCC4=CC=CS4)S3)N=C1

InChI

InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-

InChIKey

XOLMRFUGOINFDQ-YBEGLDIGSA-N

Chemical Structure

2D Structure

CAS: 872573-93-8

CID: 135400873

Formula: C18H13N3OS2

MW: 351.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	351.4
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	351.05000439
Monoisotopic Mass	351.05000439
Topological Polar Surface Area	108 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	548
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-12529-01	Ro-3306
256484-01	Ro 3306