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Chemical ID: 4094531
Chemical ID:
4094531
Name [?]:
2-(2,3-dichlorophenyl)imino-5-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethylene)thiazolidin-4-one
SMILES [?]:
c1cc(c(c(c1)Cl)Cl)N=C2NC(=O)C(=Cc3ccc4c(c3)OCCO4)S2
InChi [?]:
InChI=1/C18H12Cl2N2O3S/c19-11-2-1-3-12(16(11)20)21-18-22-17(23)15(26-18)9-10-4-5-13-14(8-10)25-7-6-24-13/h1-5,8-9H,6-7H2,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,6,2,17,18,24,23,21,15,16,5,3,19,20,14,4,12,10,7,8,9,11,13,25,22,26/rA:26nCCCCCCClClNCNCOCCCCCCCCOCCOS/rB:s1;d2;s3;d4;d1s5;s5;s4;s3;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12Cl2N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7553 |
Area: | 578.721 |
Solvation: | -3.7127 |
Coulombic: | -45.6554 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 407.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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