ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4978449

Chemical ID:

4978449

Name [?]:

4-(5-isopropyl-2-methoxy-phenyl)thiazole-2-carbaldehyde

SMILES [?]:

CC(C)c1ccc(c(c1)c2csc(n2)C=O)OC

InChi [?]:

InChI=1/C14H15NO2S/c1-9(2)10-4-5-13(17-3)11(6-10)12-8-18-14(7-16)15-12/h4-9H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,18,5,6,9,15,11,2,4,8,10,7,13,14,16,17,12/E:(1,2)/rA:18nCCCCCCCCCCCSCNCOOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;d10;s11;s12;s10d13;s13;d15;s7;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.60756
Area:	453.378
Solvation:	-3.7269
Coulombic:	-21.0248

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	261.34
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.47
LogP (Chemaxon):	3.97

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