Chemical ID: 5539549

CN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
Chemical ID:
5539549
Name [?]:
4-[(3-methyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)C(=O)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C18H14N2O3S/c1-20-16(21)15(11-12-7-9-13(10-8-12)17(22)23)24-18(20)19-14-5-3-2-4-6-14/h2-11H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,8,12,9,11,6,7,10,19,5,3,13,17,18,2,4,14,15,16/E:(3,4)(5,6)(7,8)(9,10)(22,23)/rA:24nCNCOCCCCCCCCCOOSCNCCCCCC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s5;s2s16;w17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.3225
Area:521.486
Solvation:-2.71465
Coulombic:-53.512
Bond Count [?]
All:26
Single:16
Double:10
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:338.381
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.85
LogP (Chemaxon):3.65

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Descriptor Annotations

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