ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6271680

COCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])OC

Chemical ID:

6271680

Name [?]:

N-[6-methoxy-3-(2-methoxyethyl)benzothiazol-2-ylidene]-3-(4-nitrophenyl)-prop-2-enamide

SMILES [?]:

COCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])OC

InChi [?]:

InChI=1/C20H19N3O5S/c1-27-12-11-22-17-9-8-16(28-2)13-18(17)29-20(22)21-19(24)10-5-14-3-6-15(7-4-14)23(25)26/h3-10,13H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,20,24,18,21,23,8,7,17,4,3,10,19,22,9,6,11,15,13,14,5,25,16,26,27,2,28,12/E:(3,4)(6,7)(25,26)/CRV:23.5/rA:29nCOCCNCCCCCCSCNCOCCCCCCCCN+OO-OC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;w13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₃O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.43877
Area:	585.139
Solvation:	-9.1897
Coulombic:	-51.7575

Bond Count [?]

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

Chemical Properties

Molecular Weight:	413.448
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.61
LogP (Chemaxon):	4.75

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