SW209049

CAT: 0127-BUP12437-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12437-03Size:25 mg

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CAS Number

1673558-59-2

Purity

=98%

Smiles

N(C(=O)C1=CC=C(C(=O)C2=CC=C(OCC#C)C=C2)C=C1)C3=NC=4C(S3)=CC(OC)=CC4

Chemical Information

N-(6-methoxybenzo[d]thiazol-2-yl)-4-(4-(prop-2-yn-1-yloxy)benzoyl)benzamide

CAS Number	1673558-59-2
PubChem CID	110876891
IUPAC Name	N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-prop-2-ynoxybenzoyl)benzamide
Molecular Formula	C25H18N2O4S
Molecular Weight	442.5
XLogP	4.9
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	706

SMILES

COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)OCC#C

InChI

InChI=1S/C25H18N2O4S/c1-3-14-31-19-10-8-17(9-11-19)23(28)16-4-6-18(7-5-16)24(29)27-25-26-21-13-12-20(30-2)15-22(21)32-25/h1,4-13,15H,14H2,2H3,(H,26,27,29)

InChIKey

NWSZMBDPBUPCIO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1673558-59-2

CID: 110876891

Formula: C25H18N2O4S

MW: 442.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	442.5
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	442.09872823
Monoisotopic Mass	442.09872823
Topological Polar Surface Area	106 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	706
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
T9859-01	SW209049

SW209049

Chemical Information

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