ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6854597

CCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(c(s2)C)c3ccccc3

Chemical ID:

6854597

Name [?]:

3-(3-methoxy-4-pentoxy-phenyl)-N-(5-methyl-4-phenyl-thiazol-2-yl)-prop-2-enamide

SMILES [?]:

CCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(c(s2)C)c3ccccc3

InChi [?]:

InChI=1/C25H28N2O3S/c1-4-5-9-16-30-21-14-12-19(17-22(21)29-3)13-15-23(28)26-25-27-24(18(2)31-25)20-10-7-6-8-11-20/h6-8,10-15,17H,4-5,9,16H2,1-3H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,25,14,2,3,29,28,30,4,27,31,9,15,8,16,5,11,23,10,26,7,12,17,22,20,19,21,18,13,6,24/E:(7,8)(10,11)/rA:31nCCCCCOCCCCCCOCCCCONCNCCSCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s22;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₂O₃S
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5466
Area:	697.514
Solvation:	-5.89123
Coulombic:	-43.7312

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	436.568
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.43
LogP (Chemaxon):	6.13

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