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Chemical ID: 5557280

CCOc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=Nc4cc(cc(c4)C)C)S3

Chemical ID:

5557280

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C3C(=O)NC(=Nc4cc(cc(c4)C)C)S3

InChi [?]:

InChI=1/C27H25N3O5S/c1-4-34-24-14-20(7-10-23(24)35-16-19-5-8-22(9-6-19)30(32)33)15-25-26(31)29-27(36-25)28-21-12-17(2)11-18(3)13-21/h5-15H,4,16H2,1-3H3,(H,28,29,31)

InChi Info:

AuxInfo=1/1/N:1,34,35,2,13,17,7,14,16,8,31,33,29,5,21,11,32,30,12,6,28,15,9,4,22,23,26,27,25,18,24,19,20,3,10,36/E:(2,3)(5,6)(8,9)(12,13)(17,18)(32,33)/CRV:30.5/rA:36nCCOCCCCCCOCCCCCCCN+OO-CCCONCNCCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s6;w21;s22;d23;s23;s25;w26;s27;s28;d29;s30;d31;d28s32;s32;s30;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₅S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.71577
Area:	776.469
Solvation:	-10.696
Coulombic:	-56.0392

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	8
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	503.571
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.43
LogP (Chemaxon):	6.85

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