Chemical ID: 6273853

CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OCC)CC=C
Chemical ID:
6273853
Name [?]:
ethyl 3-allyl-2-(3-butoxybenzoyl)imino-benzothiazole-6-carboxylate
SMILES [?]:
CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C(=O)OCC)CC=C
InChi [?]:
InChI=1/C24H26N2O4S/c1-4-7-14-30-19-10-8-9-17(15-19)22(27)25-24-26(13-5-2)20-12-11-18(16-21(20)31-24)23(28)29-6-3/h5,8-12,15-16H,2,4,6-7,13-14H2,1,3H3
InChi Info:
AuxInfo=1/0/N:1,31,28,2,30,27,3,8,9,7,19,18,29,4,11,21,10,20,6,17,22,12,24,15,14,16,13,25,26,5,23/rA:31nCCCCOCCCCCCCONCNCCCCCCSCOOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;s24;s26;s27;s16;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26N2O4S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.7272
Area:696.653
Solvation:-3.68911
Coulombic:-54.1919
Bond Count [?]
All:33
Single:23
Double:10
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:438.54
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.09
LogP (Chemaxon):6.21

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Descriptor Annotations

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