ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4848000

CN1C(=O)C(=Cc2ccc(cc2)OCc3ccccc3)SC1=Nc4ccc(cc4)C(=O)O

Chemical ID:

4848000

Name [?]:

4-[5-[(4-benzyloxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid

SMILES [?]:

CN1C(=O)C(=Cc2ccc(cc2)OCc3ccccc3)SC1=Nc4ccc(cc4)C(=O)O

InChi [?]:

InChI=1/C25H20N2O4S/c1-27-23(28)22(32-25(27)26-20-11-9-19(10-12-20)24(29)30)15-17-7-13-21(14-8-17)31-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,8,12,26,28,25,29,9,11,6,14,7,15,27,24,10,5,3,30,22,23,2,4,31,32,13,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/rA:32nCNCOCCCCCCCCOCCCCCCCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s5;s2s21;w22;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀N₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3773
Area:	673.497
Solvation:	-4.46016
Coulombic:	-61.4899

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	444.503
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.47
LogP (Chemaxon):	5.48

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value