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Chemical ID: 6135323

COc1ccccc1NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CCc4ccccc4

Chemical ID:

6135323

Name [?]:

2-(4-fluorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-3-phenethyl-1,3-thiazinane-6-carboxamide

SMILES [?]:

COc1ccccc1NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)F)S2)CCc4ccccc4

InChi [?]:

InChI=1/C26H24FN3O3S/c1-33-22-10-6-5-9-21(22)29-25(32)23-17-24(31)30(16-15-18-7-3-2-4-8-18)26(34-23)28-20-13-11-19(27)12-14-20/h2-14,23H,15-17H2,1H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,6,5,30,34,7,4,21,23,20,24,28,27,13,29,22,19,8,3,12,14,10,17,25,18,9,16,15,11,2,26/E:(3,4)(7,8)(11,12)(13,14)/rA:34cCOCCCCCCNCOCCCONCNCCCCCCFSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s12s17;s16;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄FN₃O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6237
Area:	681.534
Solvation:	-5.41466
Coulombic:	-55.074

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	477.552
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.8
LogP (Chemaxon):	5.79

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

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Chemical Mix	Source	External ID	Descriptor	Value