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Chemical ID: 7140315

COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccc(cc4)Cl)S2

Chemical ID:

7140315

Name [?]:

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylene]-2-(2,4-dimethoxyphenyl)imino-thiazolidin-4-one

SMILES [?]:

COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccc(cc4)Cl)S2

InChi [?]:

InChI=1/C25H21ClN2O4S/c1-30-20-11-12-21(22(14-20)31-2)27-25-28-24(29)23(33-25)13-16-5-9-19(10-6-16)32-15-17-3-7-18(26)8-4-17/h3-14H,15H2,1-2H3,(H,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,10,27,31,19,23,28,30,20,22,4,5,17,8,25,18,26,29,21,3,6,7,16,14,12,32,11,13,15,2,9,24,33/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCOCCCCCCOCNCNCOCCCCCCCCOCCCCCCCClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;s29;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₂O₄S
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7108
Area:	721.314
Solvation:	-6.32205
Coulombic:	-51.8446

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.964
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.17
LogP (Chemaxon):	5.89

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