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Chemical ID: 7140223

CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2

Chemical ID:

7140223

Name [?]:

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

SMILES [?]:

CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2

InChi [?]:

InChI=1/C23H26N2O3S/c1-4-6-7-16-8-11-18(12-9-16)24-23-25-22(26)21(29-23)15-17-10-13-19(28-5-2)20(14-17)27-3/h8-15H,4-7H2,1-3H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:1,28,25,2,27,3,4,6,10,19,7,9,20,23,17,5,18,8,21,22,16,14,12,11,13,15,24,26,29/E:(8,9)(11,12)/rA:29nCCCCCCCCCCNCNCOCCCCCCCCOCOCCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₂O₃S
All Atoms:	55
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3633
Area:	666.954
Solvation:	-5.31059
Coulombic:	-44.1526

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.53
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.12
LogP (Chemaxon):	5.85

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