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Chemical ID: 5472089

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(n3c4ccc(cc4)C)c5ccccc5

Chemical ID:

5472089

Name [?]:

2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(p-tolyl)thiazol-2-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(n3c4ccc(cc4)C)c5ccccc5

InChi [?]:

InChI=1/C27H23N5OS2/c1-18-8-12-20(13-9-18)23-16-34-26(28-23)29-24(33)17-35-27-31-30-25(21-6-4-3-5-7-21)32(27)22-14-10-19(2)11-15-22/h3-16H,17H2,1-2H3,(H,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,29,33,32,34,31,35,3,7,25,27,4,6,24,28,9,16,2,26,5,30,23,8,14,21,11,18,12,13,20,19,22,15,10,17/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCCCSCNNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s22;s23;d24;s25;d26;d23s27;s26;s21;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃N₅OS₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2114
Area:	747.093
Solvation:	-3.46597
Coulombic:	-41.6666

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.637
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.81
LogP (Chemaxon):	6.98

Name Annotations

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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