ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7462997

Chemical ID:

7462997

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C17H14BrN3OS/c1-22-15-8-2-12(3-9-15)10-19-21-17-20-16(11-23-17)13-4-6-14(18)7-5-13/h2-11H,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,5,7,18,22,19,21,4,8,9,15,6,17,20,3,14,12,23,10,13,11,2,16/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCCNNCNCCSCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄BrN₃OS
All Atoms:	37
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	10.5334
Area:	554.292
Solvation:	-3.32393
Coulombic:	-25.3414

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.89
LogP (Chemaxon):	None

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