ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5721539

Chemical ID:

5721539

Name [?]:

2-(4-chlorophenyl)imino-5-[(2-methoxyphenyl)methylene]thiazol-4-ol

SMILES [?]:

COc1ccccc1C=C2C(=NC(=Nc3ccc(cc3)Cl)S2)O

InChi [?]:

InChI=1/C17H13ClN2O2S/c1-22-14-5-3-2-4-11(14)10-15-16(21)20-17(23-15)19-13-8-6-12(18)7-9-13/h2-10H,1H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,17,19,16,20,9,8,18,15,3,10,11,13,21,14,12,23,2,22/E:(6,7)(8,9)/rA:23nCOCCCCCCCCCNCNCCCCCCClSO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s10s13;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃ClN₂O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5142
Area:	534.864
Solvation:	-2.85743
Coulombic:	-39.5152

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	344.816
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.93
LogP (Chemaxon):	5.31

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