Chemical ID: 6273989

CCCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OC)CC=C
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

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Descriptor Annotations

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