Chemical ID: 4125208

c1ccc2c(c1)N(c3ccccc3S2)C(=O)CCN4C(=O)C(=Cc5cccs5)SC4=S
Chemical ID:
4125208
Name [?]:
3-(2-phenothiazin-10-ylcarbonylethyl)-5-(2-thienylmethylene)-2-thioxo-thiazolidin-4-one
SMILES [?]:
c1ccc2c(c1)N(c3ccccc3S2)C(=O)CCN4C(=O)C(=Cc5cccs5)SC4=S
InChi [?]:
InChI=1/C23H16N2O2S4/c26-21(11-12-24-22(27)20(31-23(24)28)14-15-6-5-13-29-15)25-16-7-1-3-9-18(16)30-19-10-4-2-8-17(19)25/h1-10,13-14H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,10,2,11,26,25,6,9,3,12,17,18,27,23,24,5,8,4,13,22,15,20,30,19,7,16,21,31,28,14,29/E:(1,2)(3,4)(7,8)(9,10)(16,17)(18,19)/rA:31nCCCCCCNCCCCCCSCOCCNCOCCCCCCSSCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s7;d15;s15;s17;s18;s19;d20;s20;w22;s23;d24;s25;d26;s24s27;s22;s19s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H16N2O2S4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.5887
Area:657.631
Solvation:-2.85209
Coulombic:-36.757
Bond Count [?]
All:35
Single:23
Double:12
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:480.649
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.63
LogP (Chemaxon):5.4

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Experimental Annotations

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Descriptor Annotations

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