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Chemical ID: 7140444

CCOc1cc(ccc1OCc2ccc(cc2)Cl)C=C3C(=O)NC(=Nc4ccc(cc4OC)OC)S3

Chemical ID:

7140444

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OCc2ccc(cc2)Cl)C=C3C(=O)NC(=Nc4ccc(cc4OC)OC)S3

InChi [?]:

InChI=1/C27H25ClN2O5S/c1-4-34-24-13-18(7-12-22(24)35-16-17-5-8-19(28)9-6-17)14-25-26(31)30-27(36-25)29-21-11-10-20(32-2)15-23(21)33-3/h5-15H,4,16H2,1-3H3,(H,29,30,31)

InChi Info:

AuxInfo=1/1/N:1,35,33,2,13,17,7,14,16,28,27,8,5,19,30,11,12,6,15,29,26,9,31,4,20,21,24,18,25,23,22,34,32,3,10,36/E:(5,6)(8,9)/rA:36nCCOCCCCCCOCCCCCCCClCCCONCNCCCCCCOCOCS/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;s32;s29;s34;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅ClN₂O₅S
All Atoms:	61
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2993
Area:	788.988
Solvation:	-8.4254
Coulombic:	-58.1546

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	525.017
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.24
LogP (Chemaxon):	5.98

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