ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7358818

Cc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccc(cc3)C(C)(C)C

Chemical ID:

7358818

Name [?]:

2-cyano-3-(p-tolyl)-N-[4-(4-tert-butylphenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

Cc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C24H23N3OS/c1-16-5-7-17(8-6-16)13-19(14-25)22(28)27-23-26-21(15-29-23)18-9-11-20(12-10-18)24(2,3)4/h5-13,15H,1-4H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,27,28,29,3,7,4,6,21,25,22,24,8,10,18,2,5,20,9,23,17,12,15,26,11,16,14,13,19/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCCCCNCONCNCCSCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;t10;s9;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃OS
All Atoms:	52
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6979
Area:	650.209
Solvation:	-2.5573
Coulombic:	-33.7874

Bond Count [?]

All:	31
Single:	20
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.525
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.0
LogP (Chemaxon):	6.98

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