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Chemical ID: 5801227

COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccccc4)S2

Chemical ID:

5801227

Name [?]:

5-[(4-benzyloxyphenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one

SMILES [?]:

COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccccc4)S2

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,17,21,5,7,18,20,4,8,15,23,16,24,6,3,19,14,12,10,9,11,13,2,22,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCOCCCCCCNCNCOCCCCCCCCOCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;d25;s26;d27;d24s28;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.5137
Area:	654.989
Solvation:	-4.86104
Coulombic:	-45.0046

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:	4.63
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

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Chemical Mix	Source	External ID	Descriptor	Value