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Chemical ID: 6463580

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccccc3OC)S2)c4ccc(cc4)C(=O)OCC

Chemical ID:

6463580

Name [?]:

ethyl 4-[3-(4-ethoxycarbonylphenyl)-5-[(2-methoxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccccc3OC)S2)c4ccc(cc4)C(=O)OCC

InChi [?]:

InChI=1/C29H26N2O6S/c1-4-36-27(33)19-10-14-22(15-11-19)30-29-31(23-16-12-20(13-17-23)28(34)37-5-2)26(32)25(38-29)18-21-8-6-7-9-24(21)35-3/h6-18H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,38,26,2,37,21,22,20,23,7,11,30,32,8,10,29,33,18,6,31,19,9,28,24,17,15,4,34,13,12,14,16,5,35,25,3,36,27/E:(10,11)(12,13)(14,15)(16,17)/rA:38nCCOCOCCCCCCNCNCOCCCCCCCCOCSCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s13s17;s14;s28;d29;s30;d31;d28s32;s31;d34;s34;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₆N₂O₆S
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6115
Area:	706.144
Solvation:	-5.04211
Coulombic:	-72.3631

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	10
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	530.593
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	5.43
LogP (Chemaxon):	5.81

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