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Chemical ID: 6648522

c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O

Chemical ID:

6648522

Name [?]:

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

SMILES [?]:

c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O

InChi [?]:

InChI=1/C26H26N4O6S4/c31-25-23(38-26(37)29(25)15-16-39(32,33)34)17-20-18-30(21-7-3-1-4-8-21)27-24(20)19-9-11-22(12-10-19)40(35,36)28-13-5-2-6-14-28/h1,3-4,7-12,17-18H,2,5-6,13-16H2,(H,32,33,34)

InChi Info:

AuxInfo=1/1/N:1,24,2,6,23,25,3,5,13,17,14,16,22,26,35,36,27,8,12,9,4,15,28,10,29,32,11,21,31,7,30,38,39,40,19,20,33,34,37,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(32,33,34)(35,36)/CRV:39.6,40.6/rA:40nCCCCCCNCCCNCCCCCCSOONCCCCCCCCONCSSCCSOOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;d18;d18;s18;s21;s22;s23;s24;s21s25;s9;w27;s28;d29;s29;s31;d32;s28s32;s31;s35;s36;d37;d37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₆S₄
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	0

ZAP Information [?]

Total:	15.3784
Area:	839.905
Solvation:	-5.61919
Coulombic:	-44.9919

Bond Count [?]

All:	44
Single:	29
Double:	15
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	618.772
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.52
LogP (Chemaxon):	1.13

Name Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value