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Chemical ID: 4715680

Chemical ID:

4715680

Name [?]:

1-thiazol-2-ylethylideneamino 4-methoxybenzoate

SMILES [?]:

CC(=NOC(=O)c1ccc(cc1)OC)c2nccs2

InChi [?]:

InChI=1/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,8,12,9,11,17,18,2,7,10,15,5,16,3,6,13,4,19/E:(3,4)(5,6)/rA:19nCCNOCOCCCCCCOCCNCCS/rB:s1;w2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s13;s2;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₂O₃S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.45847
Area:	478.606
Solvation:	-3.50667
Coulombic:	-29.1589

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	276.312
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.37
LogP (Chemaxon):	2.14

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