Chemical ID: 4544769

CC(C)Oc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(cc3)OC)S2
Chemical ID:
4544769
Name [?]:
5-[(4-isopropoxy-3-methoxy-phenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(cc3)OC)S2
InChi [?]:
InChI=1/C21H22N2O4S/c1-13(2)27-17-10-5-14(11-18(17)26-4)12-19-20(24)23-21(28-19)22-15-6-8-16(25-3)9-7-15/h5-13H,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,27,12,7,21,25,22,24,6,9,13,2,8,20,23,5,10,14,15,18,19,17,16,26,11,4,28/E:(1,2)(6,7)(8,9)/rA:28nCCCOCCCCCCOCCCCONCNCCCCCCOCS/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.997
Area:621.771
Solvation:-6.54728
Coulombic:-49.4666
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:398.476
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.45
LogP (Chemaxon):4.35

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Descriptor Annotations

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