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Chemical ID: 7062729

COc1ccc(cc1OC)C=C2C(=O)N(C(=Nc3cccc4c3cccc4)S2)CC=C

Chemical ID:

7062729

Name [?]:

3-allyl-5-[(3,4-dimethoxyphenyl)methylene]-2-(1-naphthylimino)thiazolidin-4-one

SMILES [?]:

COc1ccc(cc1OC)C=C2C(=O)N(C(=Nc3cccc4c3cccc4)S2)CC=C

InChi [?]:

InChI=1/C25H22N2O3S/c1-4-14-27-24(28)23(16-17-12-13-21(29-2)22(15-17)30-3)31-25(27)26-20-11-7-9-18-8-5-6-10-19(18)20/h4-13,15-16H,1,14H2,2-3H3

InChi Info:

AuxInfo=1/0/N:31,1,10,30,26,25,20,27,21,24,19,5,4,29,7,11,6,22,23,18,3,8,12,13,16,17,15,14,2,9,28/rA:31nCOCCCCCCOCCCCONCNCCCCCCCCCCSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s12s16;s15;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₃S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1538
Area:	623.558
Solvation:	-5.43516
Coulombic:	-42.0157

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	430.52
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.68
LogP (Chemaxon):	5.84

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