Chemical ID: 6469145

CCN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3cccc(c3C)Cl
Chemical ID:
6469145
Name [?]:
methyl 4-[[2-(3-chloro-2-methyl-phenyl)imino-3-ethyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3cccc(c3C)Cl
InChi [?]:
InChI=1/C21H19ClN2O3S/c1-4-24-19(25)18(12-14-8-10-15(11-9-14)20(26)27-3)28-21(24)23-17-7-5-6-16(22)13(17)2/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,17,2,23,24,22,9,13,10,12,7,26,8,11,25,21,6,4,14,19,28,20,3,5,15,16,18/E:(8,9)(10,11)/rA:28nCCNCOCCCCCCCCCOOCSCNCCCCCCCCl/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19ClN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.4519
Area:605.736
Solvation:-2.69152
Coulombic:-45.9984
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:414.906
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.44
LogP (Chemaxon):5.47

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Descriptor Annotations

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