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Chemical ID: 4160681

CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)C

Chemical ID:

4160681

Name [?]:

ethyl 4-[2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)C

InChi [?]:

InChI=1/C24H21N3O4S/c1-3-31-24(30)17-8-10-18(11-9-17)26-20(28)12-27-14-25-22-21(23(27)29)19(13-32-22)16-6-4-15(2)5-7-16/h4-11,13-14H,3,12H2,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,32,2,28,30,27,31,7,11,8,10,15,24,17,29,26,6,9,23,13,20,19,21,4,18,12,16,14,22,5,3,25/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCOCOCCCCCCNCOCNCNCCCOCCSCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s16s20;d21;s20;d23;s19s24;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4056
Area:	678.565
Solvation:	-4.55854
Coulombic:	-62.7829

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.507
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.58
LogP (Chemaxon):	4.09

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

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Chemical Mix	Source	External ID	Descriptor	Value