Anticancer agent 43

CAT: 0127-BUP06249-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06249-01Size:5 mg

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CAS Number

2470015-35-9

Purity

=98%

Smiles

C(C=1C=2C(NC1C(OC)=O)=CC=C(F)C2)=C3C(=O)NC(=S)S3

Chemical Information

Anticancer agent 43

CAS Number	2470015-35-9
PubChem CID	163322351
IUPAC Name	methyl (3E)-5-fluoro-3-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylidene]indole-2-carboxylate
Molecular Formula	C14H9FN2O3S2
Molecular Weight	336.4
XLogP	2.3
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	630

SMILES

COC(=O)C\1=NC2=C(/C1=C\C3=C(NC(=S)S3)O)C=C(C=C2)F

InChI

InChI=1S/C14H9FN2O3S2/c1-20-13(19)11-8(5-10-12(18)17-14(21)22-10)7-4-6(15)2-3-9(7)16-11/h2-5,18H,1H3,(H,17,21)/b8-5+

InChIKey

GBWAVAUPOYYLNO-VMPITWQZSA-N

Chemical Structure

2D Structure

CAS: 2470015-35-9

CID: 163322351

Formula: C14H9FN2O3S2

MW: 336.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	336.4
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	336.00386266
Monoisotopic Mass	336.00386266
Topological Polar Surface Area	128 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	630
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