Chemical ID: 6461876

CCCC(C(=O)O)Sc1nc2ccc(cc2s1)NC(=O)c3ccc(cc3)C(C)(C)C
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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Descriptor Annotations

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