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Chemical ID: 6616682

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(c(c3)OC)O)S2)C

Chemical ID:

6616682

Name [?]:

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

SMILES [?]:

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(c(c3)OC)O)S2)C

InChi [?]:

InChI=1/C21H20N2O5S/c1-4-28-20(26)14-6-8-15(9-7-14)22-21-23(2)19(25)18(29-21)12-13-5-10-16(24)17(11-13)27-3/h5-12,24H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,29,26,2,20,7,11,8,10,21,24,18,19,6,9,22,23,17,15,4,13,12,14,27,16,5,25,3,28/E:(6,7)(8,9)/rA:29nCCOCOCCCCCCNCNCOCCCCCCCCOCOSC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s13s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3444
Area:	626.92
Solvation:	-5.32856
Coulombic:	-67.3088

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	412.46
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.1
LogP (Chemaxon):	3.95

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