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Chemical ID: 4221910

COc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccccc4)S3

Chemical ID:

4221910

Name [?]:

5-[(4-benzyloxy-3-methoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccccc4)S3

InChi [?]:

InChI=1/C24H20N2O3S/c1-28-21-14-18(12-13-20(21)29-16-17-8-4-2-5-9-17)15-22-23(27)26-24(30-22)25-19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,14,27,13,15,26,28,12,16,25,29,6,7,4,17,10,11,5,24,8,3,18,19,22,23,21,20,2,9,30/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCOCCCCCCCCCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;d19;s19;s21;w22;s23;s24;d25;s26;d27;d24s28;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₂O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.658
Area:	654.138
Solvation:	-5.6955
Coulombic:	-45.1512

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	416.493
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.36
LogP (Chemaxon):	5.62

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