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Chemical ID: 6613728

c1ccc(cc1)COc2ccc(cc2)c3c(cn(n3)c4ccccc4)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O

Chemical ID:

6613728

Name [?]:

2-[5-[[3-(4-benzyloxyphenyl)-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]ethanesulfonic acid

SMILES [?]:

c1ccc(cc1)COc2ccc(cc2)c3c(cn(n3)c4ccccc4)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O

InChi [?]:

InChI=1/C28H23N3O5S3/c32-27-25(38-28(37)30(27)15-16-39(33,34)35)17-22-18-31(23-9-5-2-6-10-23)29-26(22)21-11-13-24(14-12-21)36-19-20-7-3-1-4-8-20/h1-14,17-18H,15-16,19H2,(H,33,34,35)

InChi Info:

AuxInfo=1/1/N:1,23,2,6,22,24,3,5,21,25,11,13,10,14,34,35,26,17,7,4,12,16,20,9,27,15,28,31,19,30,18,29,37,38,39,8,32,33,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(33,34,35)/CRV:39.6/rA:39nCCCCCCCOCCCCCCCCCNNCCCCCCCCCONCSSCCSOOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;d15s18;s18;s20;d21;s22;d23;d20s24;s16;w26;s27;d28;s28;s30;d31;s27s31;s30;s34;s35;d36;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃N₃O₅S₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	14.8389
Area:	829.344
Solvation:	-5.89474
Coulombic:	-47.162

Bond Count [?]

All:	43
Single:	27
Double:	16
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	577.697
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.19
LogP (Chemaxon):	2.7

Name Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value