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Chemical ID: 4721162

Chemical ID:

4721162

Name [?]:

1-[2-(3,4-dimethoxyphenyl)-4-methyl-thiazol-5-yl]ethanone

SMILES [?]:

Cc1c(sc(n1)c2ccc(c(c2)OC)OC)C(=O)C

InChi [?]:

InChI=1/C14H15NO3S/c1-8-13(9(2)16)19-14(15-8)10-5-6-11(17-3)12(7-10)18-4/h5-7H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,19,16,14,8,9,12,2,17,7,10,11,3,5,6,18,15,13,4/rA:19nCCCSCNCCCCCCOCOCCOC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₃S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	6.44191
Area:	463.404
Solvation:	-5.14319
Coulombic:	-26.9097

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	277.34
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.67
LogP (Chemaxon):	1.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value