Chemical ID: 7412912

COc1ccc2c(c1)[nH]cc2C=C3C(=O)N(C(=S)S3)CCCC(=O)O
Chemical ID:
7412912
Name [?]:
4-[5-[(6-methoxy-1H-indol-3-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic acid
SMILES [?]:
COc1ccc2c(c1)[nH]cc2C=C3C(=O)N(C(=S)S3)CCCC(=O)O
InChi [?]:
InChI=1/C17H16N2O4S2/c1-23-11-4-5-12-10(9-18-13(12)8-11)7-14-16(22)19(17(24)25-14)6-2-3-15(20)21/h4-5,7-9,18H,2-3,6H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,22,4,5,20,12,8,10,11,3,6,7,13,23,14,17,9,16,24,25,15,2,18,19/E:(20,21)/rA:25nCOCCCCCCNCCCCCONCSSCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s11;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N2O4S2
All Atoms:41
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.276
Area:583.57
Solvation:-4.31329
Coulombic:-61.7221
Bond Count [?]
All:27
Single:19
Double:8
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:376.452
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.71
LogP (Chemaxon):2.93

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