Chemical ID: 6467003

CN1C(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)SC1=Nc4ccc(cc4)C(=O)O
Chemical ID:
6467003
Name [?]:
4-[5-[[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]-2-furyl]benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)SC1=Nc4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C23H16N2O6S/c1-25-20(26)19(32-23(25)24-16-8-6-15(7-9-16)22(29)30)12-17-10-11-18(31-17)13-2-4-14(5-3-13)21(27)28/h2-12H,1H3,(H,27,28)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,13,17,14,16,26,28,25,29,8,9,6,12,15,27,24,7,10,5,3,18,30,22,23,2,4,19,20,31,32,11,21/E:(2,3)(4,5)(6,7)(8,9)(27,28)(29,30)/rA:32nCNCOCCCCCCOCCCCCCCOOSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;s2s21;w22;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H16N2O6S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:11.3118
Area:656.057
Solvation:-5.08967
Coulombic:-85.2825
Bond Count [?]
All:35
Single:22
Double:13
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:448.449
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.12
LogP (Chemaxon):3.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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