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Chemical ID: 6854590

CCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)F

Chemical ID:

6854590

Name [?]:

N-[4-(4-fluorophenyl)thiazol-2-yl]-3-(3-methoxy-4-pentoxy-phenyl)-prop-2-enamide

SMILES [?]:

CCCCCOc1ccc(cc1OC)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)F

InChi [?]:

InChI=1/C24H25FN2O3S/c1-3-4-5-14-30-21-12-6-17(15-22(21)29-2)7-13-23(28)27-24-26-20(16-31-24)18-8-10-19(25)11-9-18/h6-13,15-16H,3-5,14H2,1-2H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,14,2,3,4,9,15,26,30,27,29,8,16,5,11,23,10,25,28,22,7,12,17,20,31,21,19,18,13,6,24/E:(8,9)(10,11)/rA:31nCCCCCOCCCCCCOCCCCONCNCCSCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;d17;s17;s19;d20;s21;d22;s20s23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅FN₂O₃S
All Atoms:	56
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3061
Area:	687.946
Solvation:	-6.89254
Coulombic:	-46.3257

Bond Count [?]

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

Chemical Properties

Molecular Weight:	440.531
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.74
LogP (Chemaxon):	6.27

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

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Chemical Mix	Source	External ID	Descriptor	Value