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Chemical ID: 6877602

CCCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)OC

Chemical ID:

6877602

Name [?]:

3-(4-butoxyphenyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

CCCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C23H24N2O3S/c1-3-4-15-28-20-10-5-17(6-11-20)7-14-22(26)25-23-24-21(16-29-23)18-8-12-19(27-2)13-9-18/h5-14,16H,3-4,15H2,1-2H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:1,29,2,3,8,10,12,23,27,7,11,24,26,13,4,20,9,22,25,6,19,14,17,18,16,15,28,5,21/E:(5,6)(8,9)(10,11)(12,13)/rA:29nCCCCOCCCCCCCCCONCNCCSCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂O₃S
All Atoms:	53
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2703
Area:	660.937
Solvation:	-5.25316
Coulombic:	-43.0636

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	408.514
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.28
LogP (Chemaxon):	5.74

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