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Chemical ID: 6275313

CCOc1ccc2c(c1)sc(=NC(=O)c3ccc(cc3)Cc4ccccc4)n2CC=C

Chemical ID:

6275313

Name [?]:

N-(3-allyl-6-ethoxy-benzothiazol-2-ylidene)-4-benzyl-benzamide

SMILES [?]:

CCOc1ccc2c(c1)sc(=NC(=O)c3ccc(cc3)Cc4ccccc4)n2CC=C

InChi [?]:

InChI=1/C26H24N2O2S/c1-3-16-28-23-15-14-22(30-4-2)18-24(23)31-26(28)27-25(29)21-12-10-20(11-13-21)17-19-8-6-5-7-9-19/h3,5-15,18H,1,4,16-17H2,2H3

InChi Info:

AuxInfo=1/0/N:31,1,30,2,25,24,26,23,27,17,19,16,20,5,6,29,21,9,22,18,15,4,7,8,13,11,12,28,14,3,10/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCCOCCCCCCSCNCOCCCCCCCCCCCCCNCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s24;d25;d22s26;s7s11;s28;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6419
Area:	679.969
Solvation:	-3.35731
Coulombic:	-36.0605

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.547
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.77
LogP (Chemaxon):	7.53

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value