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Chemical ID: 5761039

Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6ccc(cc6)C

Chemical ID:

5761039

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6ccc(cc6)C

InChi [?]:

InChI=1/C28H21N5OS/c1-18-8-12-20(13-9-18)25-22(17-32(30-25)23-6-4-3-5-7-23)16-24-27(34)33-28(35-24)29-26(31-33)21-14-10-19(2)11-15-21/h3-17H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,35,16,15,17,14,18,3,7,31,33,4,6,30,34,19,10,2,32,5,29,9,13,20,8,27,21,24,26,12,28,11,23,22,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCCCCNNCCCCCCCCCONCSNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s9;w19;s20;d21;s21;s23;s20s24;d24;s26;s23d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₁N₅OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7393
Area:	721.552
Solvation:	-3.29948
Coulombic:	-31.7446

Bond Count [?]

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

Chemical Properties

Molecular Weight:	475.565
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.65
LogP (Chemaxon):	7.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value