ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7027111

Chemical ID:

7027111

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2csc(n2)NN=Cc3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C17H13Cl2N3OS/c1-23-14-6-3-11(4-7-14)16-10-24-17(21-16)22-20-9-12-2-5-13(18)8-15(12)19/h2-10H,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,18,5,7,19,4,8,21,16,10,6,17,20,3,22,9,12,24,23,15,13,14,2,11/E:(3,4)(6,7)/rA:24nCOCCCCCCCCSCNNNCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃Cl₂N₃OS
All Atoms:	37
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6126
Area:	577.821
Solvation:	-3.83288
Coulombic:	-24.9545

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	378.276
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.34
LogP (Chemaxon):	5.93

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