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Chemical ID: 5808066

CCOc1ccc(cc1OCC)CCN2C(=O)CC(SC2=Nc3ccc(cc3)F)C(=O)N

Chemical ID:

5808066

Name [?]:

3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

CCOc1ccc(cc1OCC)CCN2C(=O)CC(SC2=Nc3ccc(cc3)F)C(=O)N

InChi [?]:

InChI=1/C23H26FN3O4S/c1-3-30-18-10-5-15(13-19(18)31-4-2)11-12-27-21(28)14-20(22(25)29)32-23(27)26-17-8-6-16(24)7-9-17/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H2,25,29)

InChi Info:

AuxInfo=1/1/N:1,12,2,11,6,25,27,24,28,5,13,14,8,18,7,26,23,4,9,19,16,30,21,29,32,22,15,17,31,3,10,20/E:(6,7)(8,9)/rA:32cCCOCCCCCCOCCCCNCOCCSCNCCCCCCFCON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;d16;s16;s18;s19;s15s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s19;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆FN₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.98554
Area:	671.11
Solvation:	-7.79221
Coulombic:	-63.8581

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.535
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.21
LogP (Chemaxon):	3.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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