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Chemical ID: 6198786
Chemical ID:
6198786
Name [?]:
3-[2-(4-bromophenyl)imino-4-oxo-thiazolidin-5-ylidene]indolin-2-one
SMILES [?]:
c1ccc2c(c1)C(=C3C(=O)NC(=Nc4ccc(cc4)Br)S3)C(=O)N2
InChi [?]:
InChI=1/C17H10BrN3O2S/c18-9-5-7-10(8-6-9)19-17-21-16(23)14(24-17)13-11-3-1-2-4-12(11)20-15(13)22/h1-8H,(H,20,22)(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,18,15,19,17,14,5,4,7,8,22,9,12,20,13,24,11,23,10,21/E:(5,6)(7,8)/rA:24nCCCCCCCCCONCNCCCCCCBrSCON/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s8s12;s7;d22;s4s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10BrN3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7328 |
Area: | 526.228 |
Solvation: | -2.42294 |
Coulombic: | -49.6133 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 2 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 400.25 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.76 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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