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Chemical ID: 6273989
Chemical ID:
6273989
Name [?]:
methyl 3-allyl-2-(4-pentoxybenzoyl)imino-benzothiazole-6-carboxylate
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OC)CC=C
InChi [?]:
InChI=1/C24H26N2O4S/c1-4-6-7-15-30-19-11-8-17(9-12-19)22(27)25-24-26(14-5-2)20-13-10-18(23(28)29-3)16-21(20)31-24/h5,8-13,16H,2,4,6-7,14-15H2,1,3H3
InChi Info:
AuxInfo=1/0/N:1,31,28,2,30,3,4,9,11,20,8,12,19,29,5,22,10,21,7,18,23,13,25,16,15,17,14,26,27,6,24/E:(8,9)(11,12)/rA:31nCCCCCOCCCCCCCONCNCCCCCCSCOOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;s25;s27;s17;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6216 |
Area: | 695.585 |
Solvation: | -3.76797 |
Coulombic: | -54.2559 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.54 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.23 |
LogP (Chemaxon): | 6.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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