Clothiapine

CAT: 0024-sc-200404ASize: 100 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-200404ASize:100 mg

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CAS Number

2058-52-8

Chemical Information

Clotiapine

Clotiapine is a dibenzothiazepine.

CAS Number	2058-52-8
PubChem CID	16351
IUPAC Name	8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
Molecular Formula	C18H18ClN3S
Molecular Weight	343.9
XLogP	3.6
Topological Polar Surface Area	44.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	23
Formal Charge	0
Complexity	450

SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

InChIKey

KAAZGXDPUNNEFN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2058-52-8

CID: 16351

Formula: C18H18ClN3S

MW: 343.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	343.9
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	343.0909965
Monoisotopic Mass	343.0909965
Topological Polar Surface Area	44.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	450
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