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Chemical ID: 7009233

COc1ccc(cc1Cl)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6ccccc6

Chemical ID:

7009233

Name [?]:

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

SMILES [?]:

COc1ccc(cc1Cl)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6ccccc6

InChi [?]:

InChI=1/C27H18ClN5O2S/c1-35-22-13-12-18(14-21(22)28)24-19(16-32(30-24)20-10-6-3-7-11-20)15-23-26(34)33-27(36-23)29-25(31-33)17-8-4-2-5-9-17/h2-16H,1H3

InChi Info:

AuxInfo=1/0/N:1,34,18,33,35,17,19,32,36,16,20,5,4,7,21,12,31,6,11,15,8,3,22,10,29,23,26,9,28,14,30,13,25,24,2,27/E:(4,5)(6,7)(8,9)(10,11)/rA:36nCOCCCCCCClCCCNNCCCCCCCCCONCSNCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s12;d10s13;s13;s15;d16;s17;d18;d15s19;s11;w21;s22;d23;s23;s25;s22s26;d26;s28;s25d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₈ClN₅O₂S
All Atoms:	54
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9391
Area:	745.295
Solvation:	-4.69333
Coulombic:	-38.618

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	511.983
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.31
LogP (Chemaxon):	6.68

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