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Chemical ID: 5533842

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)C(=O)O)C

Chemical ID:

5533842

Name [?]:

4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoic acid

SMILES [?]:

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)C(=O)O)C

InChi [?]:

InChI=1/C22H21N3O6S/c1-3-31-21(30)14-6-10-16(11-7-14)24-22-25(2)18(26)12-17(32-22)19(27)23-15-8-4-13(5-9-15)20(28)29/h4-11,17H,3,12H2,1-2H3,(H,23,27)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,25,27,7,11,24,28,8,10,17,26,6,23,9,18,15,20,29,4,13,22,12,14,16,21,30,31,5,3,19/E:(4,5)(6,7)(8,9)(10,11)(28,29)/rA:32cCCOCOCCCCCCNCNCOCCSCONCCCCCCCOOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s13s18;s18;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₆S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9633
Area:	685.913
Solvation:	-5.18455
Coulombic:	-88.2946

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	455.485
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	1.83
LogP (Chemaxon):	3.11

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