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Chemical ID: 4978191

Chemical ID:

4978191

Name [?]:

4-(2-chloro-4-methoxy-phenyl)thiazole-2-carbaldehyde

SMILES [?]:

COc1ccc(c(c1)Cl)c2csc(n2)C=O

InChi [?]:

InChI=1/C11H8ClNO2S/c1-15-7-2-3-8(9(12)4-7)10-6-16-11(5-14)13-10/h2-6H,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,8,15,11,3,6,7,10,13,9,14,16,2,12/rA:16nCOCCCCCCClCCSCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;d10;s11;s12;s10d13;s13;d15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈ClNO₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.74923
Area:	417.403
Solvation:	-3.68583
Coulombic:	-20.7878

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.705
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.69
LogP (Chemaxon):	3.29

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