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Chemical ID: 6163853

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(cc4)C(=O)O)S2)C5CCCCC5

Chemical ID:

6163853

Name [?]:

4-[5-[(3-cyclohexyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic acid

SMILES [?]:

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(cc4)C(=O)O)S2)C5CCCCC5

InChi [?]:

InChI=1/C27H24N2O4S/c30-25-24(17-22-15-16-23(33-22)18-11-13-19(14-12-18)26(31)32)34-27(28-20-7-3-1-4-8-20)29(25)21-9-5-2-6-10-21/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,32,2,6,31,33,3,5,30,34,20,24,21,23,15,16,13,19,22,4,29,14,17,12,10,25,8,7,9,11,26,27,18,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/rA:34nCCCCCCNCNCOCCCCCCOCCCCCCCOOSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s8s12;s9;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1358
Area:	640.843
Solvation:	-3.88531
Coulombic:	-60.1425

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	472.557
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.33
LogP (Chemaxon):	5.71

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value