ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4592731

Chemical ID:

4592731

Name [?]:

N-[(4-chlorophenyl)methyleneamino]-4-(4-methoxyphenyl)-thiazol-2-amine

SMILES [?]:

COc1ccc(cc1)c2csc(n2)NN=Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C17H14ClN3OS/c1-22-15-8-4-13(5-9-15)16-11-23-17(20-16)21-19-10-12-2-6-14(18)7-3-12/h2-11H,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,18,22,5,7,19,21,4,8,16,10,17,6,20,3,9,12,23,15,13,14,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCCCSCNNNCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄ClN₃OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5448
Area:	557.377
Solvation:	-3.38965
Coulombic:	-25.5945

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	343.831
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.71
LogP (Chemaxon):	5.41

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