Chemical ID: 4354644

COC(=O)c1ccc(cc1)c2ccc(o2)C=C3C(=O)N(C(=S)S3)Cc4ccccc4
Chemical ID:
4354644
Name [?]:
methyl 4-[5-[(3-benzyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)c2ccc(o2)C=C3C(=O)N(C(=S)S3)Cc4ccccc4
InChi [?]:
InChI=1/C23H17NO4S2/c1-27-22(26)17-9-7-16(8-10-17)19-12-11-18(28-19)13-20-21(25)24(23(29)30-20)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,26,30,7,9,6,10,13,12,16,24,25,8,5,14,11,17,18,3,21,20,19,4,2,15,22,23/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCOCOCCCCCCCCCCOCCCONCSSCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s14;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17NO4S2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.8275
Area:626.911
Solvation:-3.84523
Coulombic:-46.7222
Bond Count [?]
All:33
Single:21
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:435.517
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.13
LogP (Chemaxon):4.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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