KH7 2mg

CAT: 0628-A19559-2Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0628-A19559-2Size:2 mg

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

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CAS Number

330676-02-3

Chemical Information

2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide

CAS Number	330676-02-3
PubChem CID	5031329
IUPAC Name	2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
Molecular Formula	C17H15BrN4O2S
Molecular Weight	419.3
XLogP	4
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	25
Formal Charge	0
Complexity	495

SMILES

CC(C(=O)NN=CC1=C(C=CC(=C1)Br)O)SC2=NC3=CC=CC=C3N2

InChI

InChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)

InChIKey

WILMXUAKQKGGCC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 330676-02-3

CID: 5031329

Formula: C17H15BrN4O2S

MW: 419.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	419.3
XLogP3	4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	418.00991
Monoisotopic Mass	418.00991
Topological Polar Surface Area	116 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	495
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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