ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6133354

CCOC(=O)c1ccc(cc1)N2C(=O)C(N(C2=S)Cc3ccc(cc3)OC)CC(=O)Nc4ccccc4

Chemical ID:

6133354

Name [?]:

ethyl 4-[3-[(4-methoxyphenyl)methyl]-5-oxo-4-(phenylcarbamoylmethyl)-2-thioxo-imidazolidin-1-yl]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)N2C(=O)C(N(C2=S)Cc3ccc(cc3)OC)CC(=O)Nc4ccccc4

InChi [?]:

InChI=1/C28H27N3O5S/c1-3-36-27(34)20-11-13-22(14-12-20)31-26(33)24(17-25(32)29-21-7-5-4-6-8-21)30(28(31)37)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:1,27,2,35,34,36,33,37,21,25,7,11,8,10,22,24,28,19,20,6,32,9,23,15,29,13,4,17,31,16,12,30,14,5,26,3,18/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:37cCCOCOCCCCCCNCOCNCSCCCCCCCOCCCONCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s12s16;d17;s16;s19;s20;d21;s22;d23;d20s24;s23;s26;s15;s28;d29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.9077
Area:	763.576
Solvation:	-5.18172
Coulombic:	-73.2459

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

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