Chemical ID: 6168603

CCCN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3ccc(cc3)C
Chemical ID:
6168603
Name [?]:
methyl 4-[[4-oxo-3-propyl-2-(p-tolylimino)thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3ccc(cc3)C
InChi [?]:
InChI=1/C22H22N2O3S/c1-4-13-24-20(25)19(14-16-7-9-17(10-8-16)21(26)27-3)28-22(24)23-18-11-5-15(2)6-12-18/h5-12,14H,4,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,18,2,24,26,10,14,11,13,23,27,3,8,25,9,12,22,7,5,15,20,21,4,6,16,17,19/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCNCOCCCCCCCCCOOCSCNCCCCCCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;s7;s4s19;w20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.2962
Area:601.271
Solvation:-2.73554
Coulombic:-46.1922
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:394.488
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.39
LogP (Chemaxon):5.42

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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