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Chemical ID: 6274434

Chemical ID:

6274434

Name [?]:

N-(3-allyl-6-bromo-benzothiazol-2-ylidene)-2-phenoxy-acetamide

SMILES [?]:

C=CCn1c2ccc(cc2sc1=NC(=O)COc3ccccc3)Br

InChi [?]:

InChI=1/C18H15BrN2O2S/c1-2-10-21-15-9-8-13(19)11-16(15)24-18(21)20-17(22)12-23-14-6-4-3-5-7-14/h2-9,11H,1,10,12H2

InChi Info:

AuxInfo=1/0/N:1,2,21,20,22,19,23,7,6,3,9,16,8,18,5,10,14,12,24,13,4,15,17,11/E:(4,5)(6,7)/rA:24nCCCNCCCCCCSCNCOCOCCCCCCBr/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅BrN₂O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1009
Area:	544.795
Solvation:	-3.51897
Coulombic:	-33.5005

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	403.294
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.94
LogP (Chemaxon):	5.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value