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Chemical ID: 4446185

CN1C(=O)C(=Cc2cccc(c2)OCC(=O)OC)SC1=Nc3ccc(cc3)C(=O)O

Chemical ID:

4446185

Name [?]:

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

SMILES [?]:

CN1C(=O)C(=Cc2cccc(c2)OCC(=O)OC)SC1=Nc3ccc(cc3)C(=O)O

InChi [?]:

InChI=1/C21H18N2O6S/c1-23-19(25)17(11-13-4-3-5-16(10-13)29-12-18(24)28-2)30-21(23)22-15-8-6-14(7-9-15)20(26)27/h3-11H,12H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,18,9,8,10,24,26,23,27,12,6,14,7,25,22,11,5,15,3,28,20,21,2,16,4,29,30,17,13,19/E:(6,7)(8,9)(26,27)/rA:30nCNCOCCCCCCCCOCCOOCSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;s5;s2s19;w20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈N₂O₆S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.553
Area:	644.027
Solvation:	-5.54764
Coulombic:	-77.9917

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.444
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.47
LogP (Chemaxon):	3.28

Name Annotations

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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