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Chemical ID: 6821522

CCC(=Cc1[n+](c2cc(ccc2s1)SC)CCO)C=C3N(c4ccc(cc4S3)OC)CCO

Chemical ID:

6821522

Name [?]:

2-[2-[2-[[3-(2-hydroxyethyl)-6-methoxy-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methylsulfanyl-benzothiazol-3-yl]ethanol

SMILES [?]:

CCC(=Cc1[n+](c2cc(ccc2s1)SC)CCO)C=C3N(c4ccc(cc4S3)OC)CCO

InChi [?]:

InChI=1/C25H29N2O3S3/c1-4-17(13-24-26(9-11-28)20-7-5-18(30-2)15-23(20)33-24)14-25-27(10-12-29)21-16-19(31-3)6-8-22(21)32-25/h5-8,13-16,28-29H,4,9-12H2,1-3H3/q+1

InChi Info:

AuxInfo=1/0/N:1,30,15,2,24,10,23,11,31,16,32,17,19,4,26,8,3,25,9,22,7,12,27,20,5,21,6,33,18,29,14,13,28/CRV:27+1/rA:33nCCCCCN+CCCCCCSSCCCOCCNCCCCCCSOCCCO/rB:s1;s2;w3;s4;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s9;s14;s6;s16;s17;s3;w19;s20;s21;s22;d23;s24;d25;d22s26;s20s27;s25;s29;s21;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₂O₃S₃₊
All Atoms:	62
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-12.1224
Area:	704.213
Solvation:	-29.7277
Coulombic:	-30.9061

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.707
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.52
LogP (Chemaxon):	2.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value