NT157

CAT: 0127-BUP04311-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04311-01Size:1 mg

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CAS Number

1384426-12-3

Purity

=95%

Smiles

C(=C/C(NCC1=CC(O)=C(O)C(O)=C1)=S)\C2=CC(Br)=C(O)C(O)=C2

Chemical Information

(E)-3-(3-Bromo-4,5-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide

(E)-3-(3-Bromo-4,5-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide is an organic molecular entity.

CAS Number	1384426-12-3
PubChem CID	135398520
IUPAC Name	(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
Molecular Formula	C16H14BrNO5S
Molecular Weight	412.3
XLogP	2.6
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	454

SMILES

C1=C(C=C(C(=C1O)O)O)CNC(=S)/C=C/C2=CC(=C(C(=C2)Br)O)O

InChI

InChI=1S/C16H14BrNO5S/c17-10-3-8(4-11(19)15(10)22)1-2-14(24)18-7-9-5-12(20)16(23)13(21)6-9/h1-6,19-23H,7H2,(H,18,24)/b2-1+

InChIKey

NIPUPOUEGOSAAO-OWOJBTEDSA-N

Chemical Structure

2D Structure

CAS: 1384426-12-3

CID: 135398520

Formula: C16H14BrNO5S

MW: 412.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	412.3
XLogP3	2.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	410.97761
Monoisotopic Mass	410.97761
Topological Polar Surface Area	145 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	454
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