Chemical ID: 7005064

C=CCN1C(=O)C(=C2c3ccccc3NC2=O)SC1=Nc4ccc(cc4)C(=O)O
Chemical ID:
7005064
Name [?]:
4-[3-allyl-4-oxo-5-(2-oxoindolin-3-ylidene)-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
C=CCN1C(=O)C(=C2c3ccccc3NC2=O)SC1=Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C21H15N3O4S/c1-2-11-24-19(26)17(16-14-5-3-4-6-15(14)23-18(16)25)29-21(24)22-13-9-7-12(8-10-13)20(27)28/h2-10H,1,11H2,(H,23,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,10,13,23,25,22,26,3,24,21,9,14,8,7,16,5,27,19,20,15,4,17,6,28,29,18/E:(7,8)(9,10)(27,28)/rA:29nCCCNCOCCCCCCCCNCOSCNCCCCCCCOO/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s7;s4s18;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H15N3O4S
All Atoms:44
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.3106
Area:586.789
Solvation:-3.35907
Coulombic:-74.2635
Bond Count [?]
All:32
Single:20
Double:12
Rotors:4
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:405.428
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.33
LogP (Chemaxon):3.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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