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Chemical ID: 6165293

COC(=O)c1cc(cc(c1)C(=O)OC)c2ccc(o2)C=C3C(=O)N(C(=S)S3)Cc4ccccc4

Chemical ID:

6165293

Name [?]:

dimethyl 5-[5-[(3-benzyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzene-1,3-dicarboxylate

SMILES [?]:

COC(=O)c1cc(cc(c1)C(=O)OC)c2ccc(o2)C=C3C(=O)N(C(=S)S3)Cc4ccccc4

InChi [?]:

InChI=1/C25H19NO6S2/c1-30-23(28)17-10-16(11-18(12-17)24(29)31-2)20-9-8-19(32-20)13-21-22(27)26(25(33)34-21)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,32,31,33,30,34,17,16,6,8,10,20,28,29,7,5,9,18,15,21,22,3,11,25,24,23,4,12,2,13,19,26,27/E:(1,2)(4,5)(6,7)(10,11)(17,18)(23,24)(28,29)(30,31)/rA:34nCOCOCCCCCCCOOCCCCCOCCCONCSSCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s13;s7;d15;s16;d17;s15s18;s18;w20;s21;d22;s22;s24;d25;s21s25;s24;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉NO₆S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2893
Area:	683.157
Solvation:	-4.78962
Coulombic:	-65.0621

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.553
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.06
LogP (Chemaxon):	4.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value