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Chemical ID: 6272482
Chemical ID:
6272482
Name [?]:
N-[6-chloro-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-3-pentoxy-benzamide
SMILES [?]:
CCCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)Cl)CCOCC
InChi [?]:
InChI=1/C23H27ClN2O3S/c1-3-5-6-13-29-19-9-7-8-17(15-19)22(27)25-23-26(12-14-28-4-2)20-11-10-18(24)16-21(20)30-23/h7-11,15-16H,3-6,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,29,3,4,9,10,8,20,19,26,5,27,12,22,11,21,7,18,23,13,16,25,15,17,14,28,6,24/rA:30nCCCCCOCCCCCCCONCNCCCCCCSClCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;s17;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27ClN2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3559 |
Area: | 694.371 |
Solvation: | -4.00341 |
Coulombic: | -41.9895 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.991 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.54 |
LogP (Chemaxon): | 6.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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