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Chemical ID: 7193812

CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3c([nH+]c(s3)N)C

Chemical ID:

7193812

Name [?]:

ethyl 4-[2-[[4-allyl-5-(2-amino-4-methyl-3H-thiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3c([nH+]c(s3)N)C

InChi [?]:

InChI=1/C20H22N6O3S2/c1-4-10-26-17(16-12(3)22-19(21)31-16)24-25-20(26)30-11-15(27)23-14-8-6-13(7-9-14)18(28)29-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H2,21,22)(H,23,27)/p+1

InChi Info:

AuxInfo=1/1/N:24,1,31,23,2,7,11,8,10,22,15,26,6,9,13,25,20,4,28,17,30,27,12,19,18,21,14,5,3,16,29/E:(6,7)(8,9)/rA:31nCCOCOCCCCCCNCOCSCNNCNCCCCCN+CSNC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s20;d25;s26;d27;s25s28;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₆O₃S₂₊
All Atoms:	54
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.156
Area:	709.249
Solvation:	-35.8872
Coulombic:	-60.1488

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	459.567
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.55
LogP (Chemaxon):	2.32

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