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Chemical ID: 5145113

CCOc1cc(ccc1OCC(=O)OC)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2

Chemical ID:

5145113

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OCC(=O)OC)C=C2C(=O)NC(=Nc3ccc(cc3)F)S2

InChi [?]:

InChI=1/C21H19FN2O5S/c1-3-28-17-10-13(4-9-16(17)29-12-19(25)27-2)11-18-20(26)24-21(30-18)23-15-7-5-14(22)6-8-15/h4-11H,3,12H2,1-2H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,15,2,7,25,27,24,28,8,5,16,11,6,26,23,9,4,17,12,18,21,29,22,20,13,19,14,3,10,30/E:(5,6)(7,8)/rA:30nCCOCCCCCCOCCOOCCCCONCNCCCCCCFS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉FN₂O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.78016
Area:	659.357
Solvation:	-7.70376
Coulombic:	-64.2349

Bond Count [?]

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

Chemical Properties

Molecular Weight:	430.45
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.94
LogP (Chemaxon):	3.9

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

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Chemical Mix	Source	External ID	Descriptor	Value