Chemical ID: 7140847

COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
Chemical ID:
7140847
Name [?]:
4-[[2-(4-methoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2
InChi [?]:
InChI=1/C18H14N2O4S/c1-24-14-8-6-13(7-9-14)19-18-20-16(21)15(25-18)10-11-2-4-12(5-3-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,21,18,20,5,7,4,8,15,16,19,6,3,14,12,22,10,9,11,13,23,24,2,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/rA:25nCOCCCCCCNCNCOCCCCCCCCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O4S
All Atoms:39
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.7857
Area:553.775
Solvation:-4.05866
Coulombic:-63.5011
Bond Count [?]
All:27
Single:17
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:354.381
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.62
LogP (Chemaxon):2.92

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