Chemical ID: 4333841

Cc1c(cccc1Cl)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
Chemical ID:
4333841
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-2-(3-chloro-2-methyl-phenyl)amino-thiazol-4-one
SMILES [?]:
Cc1c(cccc1Cl)NC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2
InChi [?]:
InChI=1/C18H13ClN2O3S/c1-10-12(19)3-2-4-13(10)20-18-21-17(22)16(25-18)8-11-5-6-14-15(7-11)24-9-23-14/h2-8H,9H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,17,18,21,15,23,2,16,7,3,19,20,14,12,10,8,9,11,13,24,22,25/rA:25nCCCCCCCClNCNCOCCCCCCCCOCOS/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.5709
Area:554.332
Solvation:-3.28738
Coulombic:-46.231
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:372.826
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.96
LogP (Chemaxon):4.87

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