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Chemical ID: 6454449
Chemical ID:
6454449
Name [?]:
2-benzothiazol-2-yl-5-[(4-chlorophenyl)sulfanylmethyl]-4-(3-methoxypropylaminomethylene)pyrazol-3-one
SMILES [?]:
COCCCNC=C1C(=NN(C1=O)c2nc3ccccc3s2)CSc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H21ClN4O2S2/c1-29-12-4-11-24-13-17-19(14-30-16-9-7-15(23)8-10-16)26-27(21(17)28)22-25-18-5-2-3-6-20(18)31-22/h2-3,5-10,13,24H,4,11-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,4,17,20,27,29,26,30,5,3,7,23,28,25,8,16,9,21,12,14,31,6,15,10,11,13,2,24,22/E:(7,8)(9,10)/rA:31nCOCCCNCCCNNCOCNCCCCCCSCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;w7;s8;d9;s10;s8s11;d12;s11;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s9;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClN4O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4075 |
Area: | 720.255 |
Solvation: | -4.59891 |
Coulombic: | -44.137 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.013 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.44 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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