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Chemical ID: 4447757
Chemical ID:
4447757
Name [?]:
5-(3-chlorophenyl)-N-[(5-iodo-2-pyridyl)thiocarbamoyl]furan-2-carboxamide
SMILES [?]:
c1cc(cc(c1)Cl)c2ccc(o2)C(=O)NC(=S)Nc3ccc(cn3)I
InChi [?]:
InChI=1/C17H11ClIN3O2S/c18-11-3-1-2-10(8-11)13-5-6-14(24-13)16(23)22-17(25)21-15-7-4-12(19)9-20-15/h1-9H,(H2,20,21,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,9,10,20,4,23,3,5,22,8,11,19,13,16,7,25,24,18,15,14,12,17/rA:25nCCCCCCClCCCCOCONCSNCCCCCNI/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s11;d13;s13;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11ClIN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1996 |
Area: | 609.153 |
Solvation: | -3.02921 |
Coulombic: | -48.2234 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 483.711 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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