ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7159109

CN1C(=O)C(=Cc2ccc(cc2)OCc3ccc(cc3)C(=O)O)SC1=Nc4ccc(cc4)C(=O)OC

Chemical ID:

7159109

Name [?]:

4-[[4-[[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

SMILES [?]:

CN1C(=O)C(=Cc2ccc(cc2)OCc3ccc(cc3)C(=O)O)SC1=Nc4ccc(cc4)C(=O)OC

InChi [?]:

InChI=1/C27H22N2O6S/c1-29-24(30)23(36-27(29)28-21-11-9-20(10-12-21)26(33)34-2)15-17-5-13-22(14-6-17)35-16-18-3-7-19(8-4-18)25(31)32/h3-15H,16H2,1-2H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,36,16,20,8,12,17,19,29,31,28,32,9,11,6,14,7,15,18,30,27,10,5,3,21,33,25,26,2,4,22,23,34,35,13,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/rA:36nCNCOCCCCCCCCOCCCCCCCCOOSCNCCCCCCCOOC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s5;s2s24;w25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂N₂O₆S
All Atoms:	58
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6575
Area:	758.478
Solvation:	-5.30441
Coulombic:	-80.5758

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	502.539
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.41
LogP (Chemaxon):	5.05

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value