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Chemical ID: 4112081

Chemical ID:

4112081

Name [?]:

ethyl 2-(8-methoxy-2-oxo-chromen-3-yl)thiazole-4-carboxylate

SMILES [?]:

CCOC(=O)c1csc(n1)c2cc3cccc(c3oc2=O)OC

InChi [?]:

InChI=1/C16H13NO5S/c1-3-21-16(19)11-8-23-14(17-11)10-7-9-5-4-6-12(20-2)13(9)22-15(10)18/h4-8H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,2,15,14,16,12,7,13,11,6,17,18,9,20,4,10,21,5,22,3,19,8/rA:23nCCOCOCCSCNCCCCCCCCOCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃NO₅S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.58042
Area:	524.184
Solvation:	-5.52419
Coulombic:	-51.5277

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	331.344
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.4
LogP (Chemaxon):	2.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value