LOC14

CAT: 0926-CKB96394-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-CKB96394-01Size:50 mg

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CAS Number

877963-94-5

MDL Number

MFCD07849042

Smiles

C1CC1C (=O) N2CCN (CC2) CN3C (=O) C4=CC=CC=C4S3

Molecular Formula

C16H19N3O2S

Molecular Weight

317.41 g/mol

Controlled

Chemical Information

2-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one

CAS Number	877963-94-5
PubChem CID	9117962
IUPAC Name	2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one
Molecular Formula	C16H19N3O2S
Molecular Weight	317.4
XLogP	1.3
Topological Polar Surface Area	69.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	460

SMILES

C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3

InChI

InChI=1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2

InChIKey

YVBSNHLFRIVWFQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 877963-94-5

CID: 9117962

Formula: C16H19N3O2S

MW: 317.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	317.4
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	317.11979803
Monoisotopic Mass	317.11979803
Topological Polar Surface Area	69.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	460
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