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Chemical ID: 6275009
Chemical ID:
6275009
Name [?]:
N-(6-acetamido-3-allyl-benzothiazol-2-ylidene)-5-chloro-thiophene-2-carboxamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccc(s3)Cl)n2CC=C
InChi [?]:
InChI=1/C17H14ClN3O2S2/c1-3-8-21-12-5-4-11(19-10(2)22)9-14(12)25-17(21)20-16(23)13-6-7-15(18)24-13/h3-7,9H,1,8H2,2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:25,1,24,6,7,17,18,23,10,2,5,8,16,9,19,14,12,21,4,13,22,3,15,20,11/rA:25nCCONCCCCCCSCNCOCCCCSClNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;d16;s17;d18;s16s19;s19;s8s12;s22;s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClN3O2S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9798 |
Area: | 599.01 |
Solvation: | -2.99542 |
Coulombic: | -45.3574 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.99 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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