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Chemical ID: 7201368

CCOC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3OCC(=O)[O-])S2

Chemical ID:

7201368

Name [?]:

2-[2-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate

SMILES [?]:

CCOC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3OCC(=O)[O-])S2

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,21,22,20,23,7,11,8,10,18,26,6,19,9,24,17,27,15,4,13,12,14,28,29,16,5,3,25,30/E:(7,8)(9,10)(24,25)/rA:30nCCOCOCCCCCCNCNCOCCCCCCCCOCCOO-S/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s26;d27;s27;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇N₂O₆S-
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-29.743
Area:	667.479
Solvation:	-46.43
Coulombic:	-56.8042

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	425.436
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.27
LogP (Chemaxon):	3.29

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