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Chemical ID: 5761045

Cc1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccc(cc5)Cl)c6ccccc6)s3

Chemical ID:

5761045

Name [?]:

3-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-7-(p-tolyl)-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one

SMILES [?]:

Cc1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccc(cc5)Cl)c6ccccc6)s3

InChi [?]:

InChI=1/C27H18ClN5OS/c1-17-7-9-19(10-8-17)25-29-27-33(31-25)26(34)23(35-27)15-20-16-32(22-5-3-2-4-6-22)30-24(20)18-11-13-21(28)14-12-18/h2-16H,1H3

InChi Info:

AuxInfo=1/0/N:1,32,31,33,30,34,3,7,4,6,23,27,24,26,16,18,2,22,5,17,25,29,15,21,8,13,10,28,9,20,12,19,11,14,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:35nCCCCCCCCNCNNCOCCCCNNCCCCCCCClCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;d13;s13;w15;s16;d17;s18;s19;s17d20;s21;s22;d23;s24;d25;d22s26;s25;s19;s29;d30;s31;d32;d29s33;s10s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₈ClN₅OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	15.126
Area:	736.261
Solvation:	-3.2805
Coulombic:	-32.0736

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	495.984
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.83
LogP (Chemaxon):	7.4

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