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Chemical ID: 4393649

c1ccc2c(c1)CCCN2C(=O)CCCN3C(=O)C(=Cc4ccc5c(c4)OCO5)SC3=S

Chemical ID:

4393649

Name [?]:

5-(benzo[1,3]dioxol-5-ylmethylene)-3-[3-(3,4-dihydro-2H-quinolin-1-ylcarbonyl)propyl]-2-thioxo-thiazolidin-4-one

SMILES [?]:

c1ccc2c(c1)CCCN2C(=O)CCCN3C(=O)C(=Cc4ccc5c(c4)OCO5)SC3=S

InChi [?]:

InChI=1/C24H22N2O4S2/c27-22(25-11-3-6-17-5-1-2-7-18(17)25)8-4-12-26-23(28)21(32-24(26)31)14-16-9-10-19-20(13-16)30-15-29-19/h1-2,5,7,9-10,13-14H,3-4,6,8,11-12,15H2

InChi Info:

AuxInfo=1/0/N:1,2,8,14,6,7,3,13,22,23,9,15,26,20,28,21,5,4,24,25,19,11,17,31,10,16,12,18,29,27,32,30/rA:32nCCCCCCCCCNCOCCCNCOCCCCCCCCOCOSCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;d11;s11;s13;s14;s15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;s19;s16s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₄S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1047
Area:	677.111
Solvation:	-4.82313
Coulombic:	-50.7229

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	466.575
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.18
LogP (Chemaxon):	4.15

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