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Chemical ID: 6280366

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)OC

Chemical ID:

6280366

Name [?]:

ethyl 2-[2-[3-(2-chlorophenyl)prop-2-enoylimino]-6-methoxy-benzothiazol-3-yl]acetate

SMILES [?]:

CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)OC

InChi [?]:

InChI=1/C21H19ClN2O4S/c1-3-28-20(26)13-24-17-10-9-15(27-2)12-18(17)29-21(24)23-19(25)11-8-14-6-4-5-7-16(14)22/h4-12H,3,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,2,23,24,22,25,20,10,9,19,12,6,21,11,26,8,13,17,4,15,27,16,7,18,5,28,3,14/rA:29nCCOCOCNCCCCCCSCNCOCCCCCCCCClOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s26;s11;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉ClN₂O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5434
Area:	585.099
Solvation:	-4.08403
Coulombic:	-51.13

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.905
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.78
LogP (Chemaxon):	5.39

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