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Chemical ID: 5542068

COC(=O)COc1cccc(c1)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)OC)S2

Chemical ID:

5542068

Name [?]:

methyl 4-[5-[[3-(methoxycarbonylmethoxy)phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate

SMILES [?]:

COC(=O)COc1cccc(c1)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)OC)S2

InChi [?]:

InChI=1/C21H18N2O6S/c1-27-18(24)12-29-16-5-3-4-13(10-16)11-17-19(25)23-21(30-17)22-15-8-6-14(7-9-15)20(26)28-2/h3-11H,12H2,1-2H3,(H,22,23,25)

InChi Info:

AuxInfo=1/1/N:1,29,9,10,8,22,24,21,25,12,13,5,11,23,20,7,14,3,15,26,18,19,17,4,16,27,2,28,6,30/E:(6,7)(8,9)/rA:30nCOCOCOCCCCCCCCCONCNCCCCCCCOOCS/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s11;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈N₂O₆S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0937
Area:	664.979
Solvation:	-5.53081
Coulombic:	-74.1897

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.444
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.65
LogP (Chemaxon):	3.22

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