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Chemical ID: 7144822

Chemical ID:

7144822

Name [?]:

4-[[3-(o-tolyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]benzaldehyde

SMILES [?]:

Cc1ccccc1N2C(=O)C(=Cc3ccc(cc3)C=O)SC2=S

InChi [?]:

InChI=1/C18H13NO2S2/c1-12-4-2-3-5-15(12)19-17(21)16(23-18(19)22)10-13-6-8-14(11-20)9-7-13/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,3,6,14,18,15,17,12,19,2,13,16,7,11,9,22,8,20,10,23,21/E:(6,7)(8,9)/rA:23nCCCCCCCNCOCCCCCCCCCOSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s11;s8s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₃NO₂S₂
All Atoms:	36
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1296
Area:	526.471
Solvation:	-3.03217
Coulombic:	-27.3738

Bond Count [?]

All:	25
Single:	15
Double:	10
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	339.433
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.32
LogP (Chemaxon):	4.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value