Chemical ID: 6473615

Cc1cc(ccc1OC)C=C2C(=O)N(C(=O)S2)CC#C
Chemical ID:
6473615
Name [?]:
5-[(4-methoxy-3-methyl-phenyl)methylene]-3-prop-2-ynyl-thiazolidine-2,4-dione
SMILES [?]:
Cc1cc(ccc1OC)C=C2C(=O)N(C(=O)S2)CC#C
InChi [?]:
InChI=1/C15H13NO3S/c1-4-7-16-14(17)13(20-15(16)18)9-11-5-6-12(19-3)10(2)8-11/h1,5-6,8-9H,7H2,2-3H3
InChi Info:
AuxInfo=1/0/N:20,1,9,19,5,6,18,3,10,2,4,7,11,12,15,14,13,16,8,17/rA:20nCCCCCCCOCCCCONCOSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H13NO3S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.299
Area:478.33
Solvation:-3.65925
Coulombic:-37.2788
Bond Count [?]
All:21
Single:14
Double:6
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:287.335
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.99
LogP (Chemaxon):2.56

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue
Cc1cc(ccc1OC)C=C2C(=O)N(C(=O)S2)CC#C SPECS AP-828/41266008 NAME 5-(4-methoxy-3-methylbenzylidene)-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue
Cc1cc(ccc1OC)C=C2C(=O)N(C(=O)S2)CC#C SPECS AP-828/41266008 H_ACCEPTORS 3
H_DONORS 0
IDNUMBER AP-828/41266008
LOGP 3.110000000000000e+000
LOGS -3.687000000000000e+000
ROTATABLE_BONDS 5
WORLD U45364 IDNUMBER U45364