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Chemical ID: 4444174

CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)OC)S1)Cc3ccc(c(c3)OC)OC

Chemical ID:

4444174

Name [?]:

3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

CNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)OC)S1)Cc3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C22H25N3O5S/c1-23-21(27)19-12-20(26)25(13-14-5-10-17(29-3)18(11-14)30-4)22(31-19)24-15-6-8-16(28-2)9-7-15/h5-11,19H,12-13H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,19,31,29,23,13,17,14,16,24,27,6,21,22,12,15,25,26,5,7,3,10,2,11,9,8,4,18,30,28,20/E:(6,7)(8,9)/rA:31cCNCOCCCONCNCCCCCCOCSCCCCCCCOCOC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s5s10;s9;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	7.95983
Area:	643.058
Solvation:	-8.11662
Coulombic:	-62.6328

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	443.517
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.48
LogP (Chemaxon):	2.73

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