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Chemical ID: 4877671

c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6cccc(c6)Cl

Chemical ID:

4877671

Name [?]:

3-(3-chlorophenyl)-7-[(1,3-diphenylpyrazol-4-yl)methylene]-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one

SMILES [?]:

c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6cccc(c6)Cl

InChi [?]:

InChI=1/C26H16ClN5OS/c27-20-11-7-10-18(14-20)24-28-26-32(30-24)25(33)22(34-26)15-19-16-31(21-12-5-2-6-13-21)29-23(19)17-8-3-1-4-9-17/h1-16H

InChi Info:

AuxInfo=1/0/N:1,15,2,6,14,16,30,3,5,29,31,13,17,33,18,9,4,28,8,32,12,19,7,26,20,23,34,25,11,27,10,22,21,24/E:(3,4)(5,6)(8,9)(12,13)/rA:34nCCCCCCCCCNNCCCCCCCCCONCSNCNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s8;w18;s19;d20;s20;s22;s19s23;d23;s25;s22d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₆ClN₅OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4467
Area:	709.766
Solvation:	-3.29741
Coulombic:	-32.1488

Bond Count [?]

All:	39
Single:	24
Double:	15
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	481.957
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.39
LogP (Chemaxon):	6.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value