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Chemical ID: 4491648

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(n3CC=C)c4ccc(cc4)OC

Chemical ID:

4491648

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nnc(n3CC=C)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H23N5O2S2/c1-4-13-29-22(18-9-11-19(31-3)12-10-18)27-28-24(29)33-15-21(30)26-23-25-20(14-32-23)17-7-5-16(2)6-8-17/h4-12,14H,1,13,15H2,2-3H3,(H,25,26,30)

InChi Info:

AuxInfo=1/1/N:25,1,33,24,3,7,4,6,27,31,28,30,23,9,16,2,5,26,29,8,14,21,11,18,12,13,20,19,22,15,32,10,17/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCCCCSCNNCOCSCNNCNCCCCCCCCCOC/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;s21;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₅O₂S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4024
Area:	731.579
Solvation:	-4.88709
Coulombic:	-48.2562

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.604
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.33
LogP (Chemaxon):	5.6

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