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Chemical ID: 6469022

CCN1C(=O)C(=Cc2cccc(c2OC)OC)SC1=Nc3ccc(cc3)C(=O)OC

Chemical ID:

6469022

Name [?]:

methyl 4-[5-[(2,3-dimethoxyphenyl)methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate

SMILES [?]:

CCN1C(=O)C(=Cc2cccc(c2OC)OC)SC1=Nc3ccc(cc3)C(=O)OC

InChi [?]:

InChI=1/C22H22N2O5S/c1-5-24-20(25)18(13-15-7-6-8-17(27-2)19(15)28-3)30-22(24)23-16-11-9-14(10-12-16)21(26)29-4/h6-13H,5H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,17,15,30,2,10,9,11,23,25,22,26,7,24,8,21,12,6,13,4,27,19,20,3,5,28,16,14,29,18/E:(9,10)(11,12)/rA:30nCCNCOCCCCCCCCOCOCSCNCCCCCCCOOC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s12;s16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₂O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4533
Area:	629.703
Solvation:	-5.28925
Coulombic:	-59.4644

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.487
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.15
LogP (Chemaxon):	3.98

Name Annotations

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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