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Chemical ID: 6283764

Chemical ID:

6283764

Name [?]:

N-(6-bromo-3-ethyl-benzothiazol-2-ylidene)-4-methoxy-benzamide

SMILES [?]:

CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)OC)Br

InChi [?]:

InChI=1/C17H15BrN2O2S/c1-3-20-14-9-6-12(18)10-15(14)23-17(20)19-16(21)11-4-7-13(22-2)8-5-11/h4-10H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,16,20,6,17,19,5,8,15,7,18,4,9,13,11,23,12,3,14,21,10/E:(4,5)(7,8)/rA:23nCCNCCCCCCSCNCOCCCCCCOCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅BrN₂O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1307
Area:	518.245
Solvation:	-2.82546
Coulombic:	-32.3772

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	391.283
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.98
LogP (Chemaxon):	5.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value