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Chemical ID: 7531917
Chemical ID:
7531917
Name [?]:
N-[2-[4-allyl-5-(benzothiazol-2-ylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-fluoro-benzamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2nc3ccccc3s2)CCNC(=O)c4ccccc4F
InChi [?]:
InChI=1/C23H21FN6O2S2/c1-2-13-30-19(11-12-25-21(32)15-7-3-4-8-16(15)24)28-29-23(30)33-14-20(31)27-22-26-17-9-5-6-10-18(17)34-22/h2-10H,1,11-14H2,(H,25,32)(H,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,30,31,18,19,29,32,17,20,23,24,3,10,28,33,16,21,5,11,26,14,8,34,25,15,13,6,7,4,12,27,9,22/rA:34nCCCNCNNCSCCONCNCCCCCCSCCNCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s5;s23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21FN6O2S2 |
All Atoms: | 55 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.0527 |
Area: | 737.512 |
Solvation: | -6.38509 |
Coulombic: | -63.48 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 12 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.55 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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