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Chemical ID: 6153124

CCN1C(=O)CC(SC1=Nc2cccc(c2)OC)C(=O)Nc3ccc(cc3)C(=O)OCC

Chemical ID:

6153124

Name [?]:

ethyl 4-[[3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazinan-6-yl]carbonylamino]benzoate

SMILES [?]:

CCN1C(=O)CC(SC1=Nc2cccc(c2)OC)C(=O)Nc3ccc(cc3)C(=O)OCC

InChi [?]:

InChI=1/C23H25N3O5S/c1-4-26-20(27)14-19(32-23(26)25-17-7-6-8-18(13-17)30-3)21(28)24-16-11-9-15(10-12-16)22(29)31-5-2/h6-13,19H,4-5,14H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,32,18,2,31,13,12,14,24,26,23,27,16,6,25,22,11,15,7,4,19,28,9,21,10,3,5,20,29,17,30,8/E:(9,10)(11,12)/rA:32cCCNCOCCSCNCCCCCCOCCONCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8062
Area:	694.546
Solvation:	-5.55741
Coulombic:	-68.2829

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.528
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.56
LogP (Chemaxon):	3.85

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