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Chemical ID: 6219308

c1cc(ccc1C=CC(=O)Nc2nc(cs2)c3ccc(cc3)C#N)[N+](=O)[O-]

Chemical ID:

6219308

Name [?]:

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

SMILES [?]:

c1cc(ccc1C=CC(=O)Nc2nc(cs2)c3ccc(cc3)C#N)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H12N4O3S/c20-11-14-1-6-15(7-2-14)17-12-27-19(21-17)22-18(24)10-5-13-3-8-16(9-4-13)23(25)26/h1-10,12H,(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:19,21,1,5,7,18,22,2,4,8,23,15,6,20,17,3,14,9,12,24,13,11,25,10,26,27,16/E:(1,2)(3,4)(6,7)(8,9)(25,26)/CRV:23.5/rA:27nCCCCCCCCCONCNCCSCCCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;t23;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₂N₄O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.78543
Area:	596.717
Solvation:	-8.13249
Coulombic:	-43.6255

Bond Count [?]

All:	29
Single:	17
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	376.39
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.59
LogP (Chemaxon):	4.8

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