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Chemical ID: 7350393

CC(C(=O)Nc1nc(cs1)c2ccc(c(c2)F)F)OC(=O)c3ccc(cc3)OCc4ccccc4

Chemical ID:

7350393

Name [?]:

1-[[4-(3,4-difluorophenyl)thiazol-2-yl]carbamoyl]ethyl 4-benzyloxybenzoate

SMILES [?]:

CC(C(=O)Nc1nc(cs1)c2ccc(c(c2)F)F)OC(=O)c3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C26H20F2N2O4S/c1-16(24(31)30-26-29-23(15-35-26)19-9-12-21(27)22(28)13-19)34-25(32)18-7-10-20(11-8-18)33-14-17-5-3-2-4-6-17/h2-13,15-16H,14H2,1H3,(H,29,30,31)

InChi Info:

AuxInfo=1/1/N:1,33,32,34,31,35,23,27,12,24,26,13,16,29,9,2,30,22,11,25,14,15,8,3,20,6,18,17,7,5,4,21,28,19,10/E:(3,4)(5,6)(7,8)(10,11)/rA:35cCCCONCNCCSCCCCCCFFOCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s15;s14;s2;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₀F₂N₂O₄S
All Atoms:	55
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6285
Area:	743.315
Solvation:	-6.95432
Coulombic:	-63.2947

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.511
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.0
LogP (Chemaxon):	6.36

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