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Chemical ID: 7147926

CCN1C(=O)C(=Cc2ccccc2OCc3ccc(cc3)C)SC1=Nc4ccc(cc4)C(=O)O

Chemical ID:

7147926

Name [?]:

4-[3-ethyl-4-oxo-5-[[2-(p-tolylmethoxy)phenyl]methylene]thiazolidin-2-ylidene]aminobenzoic acid

SMILES [?]:

CCN1C(=O)C(=Cc2ccccc2OCc3ccc(cc3)C)SC1=Nc4ccc(cc4)C(=O)O

InChi [?]:

InChI=1/C27H24N2O4S/c1-3-29-25(30)24(34-27(29)28-22-14-12-20(13-15-22)26(31)32)16-21-6-4-5-7-23(21)33-17-19-10-8-18(2)9-11-19/h4-16H,3,17H2,1-2H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,22,2,10,11,9,12,18,20,17,21,28,30,27,31,7,15,19,16,29,8,26,13,6,4,32,24,25,3,5,33,34,14,23/E:(8,9)(10,11)(12,13)(14,15)(31,32)/rA:34nCCNCOCCCCCCCCOCCCCCCCCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s6;s3s23;w24;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₄S
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5537
Area:	711.892
Solvation:	-4.24358
Coulombic:	-62.0015

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.557
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.33
LogP (Chemaxon):	6.31

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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