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Chemical ID: 6854218

CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br

Chemical ID:

6854218

Name [?]:

N-[4-(4-bromophenyl)thiazol-2-yl]-3-(4-isopropoxy-3-methoxy-phenyl)-prop-2-enamide

SMILES [?]:

CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C22H21BrN2O3S/c1-14(2)28-19-10-4-15(12-20(19)27-3)5-11-21(26)25-22-24-18(13-29-22)16-6-8-17(23)9-7-16/h4-14H,1-3H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:1,3,12,7,13,24,28,25,27,6,14,9,21,2,8,23,26,20,5,10,15,18,29,19,17,16,11,4,22/E:(1,2)(6,7)(8,9)/rA:29nCCCOCCCCCCOCCCCONCNCCSCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁BrN₂O₃S
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2356
Area:	648.17
Solvation:	-5.9687
Coulombic:	-42.3445

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.384
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.34
LogP (Chemaxon):	6.08

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