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Chemical ID: 6461876
Chemical ID:
6461876
Name [?]:
2-[6-(4-tert-butylbenzoyl)aminobenzothiazol-2-yl]sulfanylpentanoic acid
SMILES [?]:
CCCC(C(=O)O)Sc1nc2ccc(cc2s1)NC(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C23H26N2O3S2/c1-5-6-18(21(27)28)29-22-25-17-12-11-16(13-19(17)30-22)24-20(26)14-7-9-15(10-8-14)23(2,3)4/h7-13,18H,5-6H2,1-4H3,(H,24,26)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,28,29,30,2,3,22,26,23,25,13,12,15,21,24,14,11,4,16,19,5,9,27,18,10,20,6,7,8,17/E:(2,3,4)(7,8)(9,10)(27,28)/rA:30cCCCCCOOSCNCCCCCCSNCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s4;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s14;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0398 |
Area: | 682.916 |
Solvation: | -3.03309 |
Coulombic: | -57.1202 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.596 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.43 |
LogP (Chemaxon): | 7.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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