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Chemical ID: 4649380

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCCO

Chemical ID:

4649380

Name [?]:

N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

SMILES [?]:

CCOc1ccc(cc1)NC(=O)C2CC(=O)N(C(=Nc3ccccc3)S2)CCCO

InChi [?]:

InChI=1/C22H25N3O4S/c1-2-29-18-11-9-17(10-12-18)23-21(28)19-15-20(27)25(13-6-14-26)22(30-19)24-16-7-4-3-5-8-16/h3-5,7-12,19,26H,2,6,13-15H2,1H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,28,21,25,6,8,5,9,27,29,14,20,7,4,13,15,11,18,10,19,17,30,16,12,3,26/E:(4,5)(7,8)(9,10)(11,12)/rA:30cCCOCCCCCCNCOCCCONCNCCCCCCSCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s13s18;s17;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4103
Area:	655.237
Solvation:	-5.97063
Coulombic:	-65.6421

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.518
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.85
LogP (Chemaxon):	3.57

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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