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Chemical ID: 6877558

CCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6877558

Name [?]:

3-(4-ethoxyphenyl)-N-[4-(3-nitrophenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

CCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H17N3O4S/c1-2-27-17-9-6-14(7-10-17)8-11-19(24)22-20-21-18(13-28-20)15-4-3-5-16(12-15)23(25)26/h3-13H,2H2,1H3,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,2,22,21,23,6,8,10,5,9,11,25,18,7,20,24,4,17,12,15,16,14,26,13,27,28,3,19/E:(6,7)(9,10)(25,26)/CRV:23.5/rA:28nCCOCCCCCCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₃O₄S
All Atoms:	45
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	5.95756
Area:	619.676
Solvation:	-9.53435
Coulombic:	-46.421

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	395.433
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.21
LogP (Chemaxon):	5.08

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