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Chemical ID: 6467031

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)Cl)OCC(=O)O)S2

Chemical ID:

6467031

Name [?]:

2-[2-chloro-4-[[2-(4-ethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

SMILES [?]:

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)Cl)OCC(=O)O)S2

InChi [?]:

InChI=1/C20H17ClN2O5S/c1-2-27-14-6-4-13(5-7-14)22-20-23-19(26)17(29-20)10-12-3-8-16(15(21)9-12)28-11-18(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,2,18,6,8,5,9,19,22,16,25,17,7,4,21,20,15,26,13,11,23,10,12,27,28,14,3,24,29/E:(4,5)(6,7)(24,25)/rA:29nCCOCCCCCCNCNCOCCCCCCCCClOCCOOS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s20;s24;s25;d26;s26;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₂O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4304
Area:	657.93
Solvation:	-6.01787
Coulombic:	-69.5818

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.878
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.35
LogP (Chemaxon):	2.45

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