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CAT: 0926-QNA69165-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-QNA69165-02Size:50 mg

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CAS Number

340691-65-8

Smiles

C1=CC=C2C (=C1) C (=O) C3=CC=CC=C3N2CC (=O) NN=CC4=CC (=C (C=C4) SC5=NC6=CC=CC=C6S5) [N+] (=O) [O-]

Molecular Formula

C29H19N5O4S2

Molecular Weight

565.6 g/mol

Controlled

Chemical Information

N-[(E)-[4-(1,3-Benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

CAS Number	340691-65-8
PubChem CID	9599601
IUPAC Name	N-[(E)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
Molecular Formula	C29H19N5O4S2
Molecular Weight	565.6
XLogP	6.8
Topological Polar Surface Area	174
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	40
Formal Charge	0
Complexity	953

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)N/N=C/C4=CC(=C(C=C4)SC5=NC6=CC=CC=C6S5)[N+](=O)[O-]

InChI

InChI=1S/C29H19N5O4S2/c35-27(17-33-22-10-4-1-7-19(22)28(36)20-8-2-5-11-23(20)33)32-30-16-18-13-14-26(24(15-18)34(37)38)40-29-31-21-9-3-6-12-25(21)39-29/h1-16H,17H2,(H,32,35)/b30-16+

InChIKey

HUHDFULZZUYTIU-OKCVXOCRSA-N

Chemical Structure

2D Structure

CAS: 340691-65-8

CID: 9599601

Formula: C29H19N5O4S2

MW: 565.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	565.6
XLogP3	6.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	565.08784645
Monoisotopic Mass	565.08784645
Topological Polar Surface Area	174 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	953
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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