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Chemical ID: 7140440

CCOc1cc(ccc1OCc2ccc(cc2)Cl)C=C3C(=O)NC(=Nc4cccc(c4C)C)S3

Chemical ID:

7140440

Name [?]:

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]-2-(2,3-dimethylphenyl)imino-thiazolidin-4-one

SMILES [?]:

CCOc1cc(ccc1OCc2ccc(cc2)Cl)C=C3C(=O)NC(=Nc4cccc(c4C)C)S3

InChi [?]:

InChI=1/C27H25ClN2O3S/c1-4-32-24-14-20(10-13-23(24)33-16-19-8-11-21(28)12-9-19)15-25-26(31)30-27(34-25)29-22-7-5-6-17(2)18(22)3/h5-15H,4,16H2,1-3H3,(H,29,30,31)

InChi Info:

AuxInfo=1/1/N:1,33,32,2,28,29,27,13,17,7,14,16,8,5,19,11,30,31,12,6,15,26,9,4,20,21,24,18,25,23,22,3,10,34/E:(8,9)(11,12)/rA:34nCCOCCCCCCOCCCCCCCClCCCONCNCCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s6;w19;s20;d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;s31;s30;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅ClN₂O₃S
All Atoms:	59
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2788
Area:	753.512
Solvation:	-5.55904
Coulombic:	-45.3611

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	7
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	493.018
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.07
LogP (Chemaxon):	7.42

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value