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Chemical ID: 4843750

CCN1C(=O)C(=Cc2ccc(cc2)OCC#C)SC1=Nc3cccc(c3)C(=O)O

Chemical ID:

4843750

Name [?]:

3-[3-ethyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylene]thiazolidin-2-ylidene]aminobenzoic acid

SMILES [?]:

CCN1C(=O)C(=Cc2ccc(cc2)OCC#C)SC1=Nc3cccc(c3)C(=O)O

InChi [?]:

InChI=1/C22H18N2O4S/c1-3-12-28-18-10-8-15(9-11-18)13-19-20(25)24(4-2)22(29-19)23-17-7-5-6-16(14-17)21(26)27/h1,5-11,13-14H,4,12H2,2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:17,1,16,2,23,24,22,9,13,10,12,15,7,26,8,25,21,11,6,4,27,19,20,3,5,28,29,14,18/E:(8,9)(10,11)(26,27)/rA:29nCCNCOCCCCCCCCOCCCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;t16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₂O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0036
Area:	620.298
Solvation:	-4.50383
Coulombic:	-61.9183

Bond Count [?]

All:	31
Single:	20
Double:	10
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.455
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.45
LogP (Chemaxon):	4.24

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value