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Chemical ID: 6270949

COCCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4cc3OC)Br

Chemical ID:

6270949

Name [?]:

N-[6-bromo-3-(2-methoxyethyl)benzothiazol-2-ylidene]-3-methoxy-naphthalene-2-carboxamide

SMILES [?]:

COCCn1c2ccc(cc2sc1=NC(=O)c3cc4ccccc4cc3OC)Br

InChi [?]:

InChI=1/C22H19BrN2O3S/c1-27-10-9-25-18-8-7-16(23)13-20(18)29-22(25)24-21(26)17-11-14-5-3-4-6-15(14)12-19(17)28-2/h3-8,11-13H,9-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,28,21,22,20,23,8,7,4,3,18,25,10,19,24,9,17,6,26,11,15,13,29,14,5,16,2,27,12/rA:29nCOCCNCCCCCCSCNCOCCCCCCCCCCOCBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;s17;d18;s19;d20;s21;d22;s19s23;d24;d17s25;s26;s27;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉BrN₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1093
Area:	595.579
Solvation:	-4.7802
Coulombic:	-39.7711

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	471.368
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.64
LogP (Chemaxon):	6.0

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value