HIV inhibitor 18A

CAT: 0926-GNA26150-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-GNA26150-01Size:50 mg

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CAS Number

331261-50-8

Synonyms

N-2,1,3-Benzothiadiazol-4-yl-2-[ (4-hydroxyphenyl) methylene]hydrazinecarboxamide

Smiles

C1=CC2=NSN=C2C (=C1) NC (=O) N/N=C/C3=CC=C (C=C3) O

Molecular Formula

C14H11N5O2S

Molecular Weight

313.33 g/mol

Controlled

Chemical Information

1-(2,1,3-benzothiadiazol-4-yl)-3-((E)-(4-hydroxyphenyl)methyleneamino)urea

anti-HIV agent; structure in first source

CAS Number	331261-50-8
PubChem CID	135411862
IUPAC Name	1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
Molecular Formula	C14H11N5O2S
Molecular Weight	313.34
XLogP	2.1
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	414

SMILES

C1=CC2=NSN=C2C(=C1)NC(=O)N/N=C/C3=CC=C(C=C3)O

InChI

InChI=1S/C14H11N5O2S/c20-10-6-4-9(5-7-10)8-15-17-14(21)16-11-2-1-3-12-13(11)19-22-18-12/h1-8,20H,(H2,16,17,21)/b15-8+

InChIKey

QRTYYEYYXURINZ-OVCLIPMQSA-N

Chemical Structure

2D Structure

CAS: 331261-50-8

CID: 135411862

Formula: C14H11N5O2S

MW: 313.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.34
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	313.06334578
Monoisotopic Mass	313.06334578
Topological Polar Surface Area	128 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	414
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

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