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Chemical ID: 6152772

CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OCC)S2)CC

Chemical ID:

6152772

Name [?]:

2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

SMILES [?]:

CCCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)OCC)S2)CC

InChi [?]:

InChI=1/C24H29N3O4S/c1-4-15-31-20-13-7-17(8-14-20)25-23(29)21-16-22(28)27(5-2)24(32-21)26-18-9-11-19(12-10-18)30-6-3/h7-14,21H,4-6,15-16H2,1-3H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,32,29,2,31,28,7,9,22,26,23,25,6,10,3,15,8,21,24,5,14,16,12,19,11,20,18,17,13,27,4,30/E:(7,8)(9,10)(11,12)(13,14)/rA:32cCCCOCCCCCCNCOCCCONCNCCCCCCOCCSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s27;s28;s14s19;s18;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8566
Area:	704.91
Solvation:	-5.76612
Coulombic:	-56.2617

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.571
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.32
LogP (Chemaxon):	4.86

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