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Chemical ID: 7218099

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Br)OCC=C)OC)S2

Chemical ID:

7218099

Name [?]:

5-[(4-allyloxy-3-bromo-5-methoxy-phenyl)methylene]-2-(4-ethoxyphenyl)imino-thiazolidin-4-one

SMILES [?]:

CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Br)OCC=C)OC)S2

InChi [?]:

InChI=1/C22H21BrN2O4S/c1-4-10-29-20-17(23)11-14(12-18(20)27-3)13-19-21(26)25-22(30-19)24-15-6-8-16(9-7-15)28-5-2/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:27,1,29,26,2,6,8,5,9,25,22,18,16,17,7,4,21,19,15,20,13,11,23,10,12,14,28,3,24,30/E:(6,7)(8,9)/rA:30nCCOCCCCCCNCNCOCCCCCCCCBrOCCCOCS/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;s19;s28;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁BrN₂O₄S
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.118
Area:	647.249
Solvation:	-6.06319
Coulombic:	-51.7861

Bond Count [?]

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

Chemical Properties

Molecular Weight:	489.383
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.4
LogP (Chemaxon):	5.47

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