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CAT: 0127-BUP00271-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00271-04Size:10 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
Purity
=98%
Smiles
CC(Sc1nc2ccccc2[nH]1)C(=O)N\N=C\c1cc(Br)ccc1O

Chemical Information

2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide
CAS Number330676-02-3
PubChem CID5031329
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.3
XLogP4
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity495
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
2D structure of 2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide
CAS: 330676-02-3
CID: 5031329
Formula: C17H15BrN4O2S
MW: 419.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.3
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass418.00991
Monoisotopic Mass418.00991
Topological Polar Surface Area116 Ų
Heavy Atom Count25
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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