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Chemical ID: 3868882

CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)c3cc4ccccc4cc3O)C

Chemical ID:

3868882

Name [?]:

ethyl 2-[2-[[5-(3-hydroxy-2-naphthyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino-4-methyl-thiazole-5-carboxylate

SMILES [?]:

CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)c3cc4ccccc4cc3O)C

InChi [?]:

InChI=1/C22H21N5O4S2/c1-4-31-20(30)18-12(2)23-21(33-18)24-17(29)11-32-22-26-25-19(27(22)3)15-9-13-7-5-6-8-14(13)10-16(15)28/h5-10,28H,4,11H2,1-3H3,(H,23,24,29)

InChi Info:

AuxInfo=1/1/N:1,33,21,2,26,27,25,28,23,30,14,7,24,29,22,31,12,6,19,4,9,16,8,11,18,17,20,32,13,5,3,15,10/rA:33nCCOCOCCNCSNCOCSCNNCNCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s19;s22;d23;s24;d25;s26;d27;s24s28;d29;d22s30;s31;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₅O₄S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9578
Area:	723.513
Solvation:	-5.13003
Coulombic:	-73.5465

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	483.565
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.46
LogP (Chemaxon):	3.08

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