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Chemical ID: 6152623

CCOc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)C(=O)O)C

Chemical ID:

6152623

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)N=C2N(C(=O)CC(S2)C(=O)Nc3ccc(cc3)C(=O)O)C

InChi [?]:

InChI=1/C21H21N3O5S/c1-3-29-16-10-8-15(9-11-16)23-21-24(2)18(25)12-17(30-21)19(26)22-14-6-4-13(5-7-14)20(27)28/h4-11,17H,3,12H2,1-2H3,(H,22,26)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,30,2,23,25,22,26,6,8,5,9,15,24,21,7,4,16,13,18,27,11,20,10,12,14,19,28,29,3,17/E:(4,5)(6,7)(8,9)(10,11)(27,28)/rA:30cCCOCCCCCCNCNCOCCSCONCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;s11s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5332
Area:	645.669
Solvation:	-5.60855
Coulombic:	-75.5496

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.475
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.81
LogP (Chemaxon):	2.69

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