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Chemical ID: 4853191

CCOC(=O)c1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2Cc3ccc(cc3)OC)c4ccccc4

Chemical ID:

4853191

Name [?]:

ethyl 4-[2-[3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-thioxo-imidazolidin-4-yl]acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)CC2C(=O)N(C(=S)N2Cc3ccc(cc3)OC)c4ccccc4

InChi [?]:

InChI=1/C28H27N3O5S/c1-3-36-27(34)20-11-13-21(14-12-20)29-25(32)17-24-26(33)31(22-7-5-4-6-8-22)28(37)30(24)18-19-9-15-23(35-2)16-10-19/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,31,2,35,34,36,33,37,25,29,7,11,8,10,26,28,15,23,24,6,9,32,27,16,13,17,4,20,12,22,19,14,18,5,30,3,21/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:37cCCOCOCCCCCCNCOCCCONCSNCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s17;s19;d20;s16s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;s19;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₃O₅S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2268
Area:	776.494
Solvation:	-6.18556
Coulombic:	-72.0684

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.597
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.45
LogP (Chemaxon):	4.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value