ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6270804

CCOc1cc(cc(c1OCC)OCC)C(=O)N=c2n(c3ccc(cc3s2)Cl)CCOC

Chemical ID:

6270804

Name [?]:

N-[6-chloro-3-(2-methoxyethyl)benzothiazol-2-ylidene]-3,4,5-triethoxy-benzamide

SMILES [?]:

CCOc1cc(cc(c1OCC)OCC)C(=O)N=c2n(c3ccc(cc3s2)Cl)CCOC

InChi [?]:

InChI=1/C23H27ClN2O5S/c1-5-29-18-12-15(13-19(30-6-2)21(18)31-7-3)22(27)25-23-26(10-11-28-4)17-9-8-16(24)14-20(17)32-23/h8-9,12-14H,5-7,10-11H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,15,12,32,2,14,11,23,22,29,30,5,7,25,6,24,21,4,8,26,9,16,19,28,18,20,17,31,3,13,10,27/E:(1,2)(5,6)(12,13)(18,19)(29,30)/rA:32nCCOCCCCCCOCCOCCCONCNCCCCCCSClCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s13;s14;s6;d16;s16;w18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s24;s20;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇ClN₂O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8106
Area:	704.419
Solvation:	-6.79986
Coulombic:	-54.3755

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	478.99
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.89
LogP (Chemaxon):	5.24

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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